#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571861.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1571861 loop_ _publ_author_name 'Carroll, Robert C.' 'Coles, Simon J.' _publ_section_title ; Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. ; _journal_coeditor_code LT5068 _journal_issue 4 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524004871 _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C71.959 H48 I12 N24 Zn6, 0.666(C15 H16 O3), 0.408(C6 H12)' _chemical_formula_sum 'C84.39 H63.55 I12 N24 O2 Zn6' _chemical_formula_weight 3360.86 _chemical_name_systematic ; (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) ; _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-02-06 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923) ; _cell_angle_alpha 90 _cell_angle_beta 102.239(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 31.6699(9) _cell_length_b 14.9780(2) _cell_length_c 34.5752(9) _cell_measurement_reflns_used 13434 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 73.0430 _cell_measurement_theta_min 3.2150 _cell_volume 16028.0(7) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix 6000HE' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -154.00 -92.00 0.50 5.00 -- -103.00 -4.00 118.00 124 2 \w -84.00 -59.00 0.50 5.00 -- -103.00 -4.00 118.00 50 3 \w -73.00 -45.00 0.50 5.00 -- -103.00 125.00 0.00 56 4 \w -110.00 -77.00 0.50 5.00 -- -103.00 125.00 0.00 66 5 \w -75.00 -47.00 0.50 5.00 -- -103.00 125.00 -90.00 56 6 \w -110.00 -84.00 0.50 5.00 -- -103.00 125.00 -90.00 52 7 \w -60.00 -35.00 0.50 5.00 -- -103.00 61.00 0.00 50 8 \w 53.00 163.00 0.50 5.00 -- 101.75 4.00 -63.00 220 9 \w 70.00 106.00 0.50 5.00 -- 101.75 -94.00 -30.00 72 10 \w 29.00 75.00 0.50 5.00 -- 101.75 -61.00-120.00 92 11 \w 39.00 66.00 0.50 5.00 -- 101.75 -94.00-150.00 54 12 \w 30.00 59.00 0.50 5.00 -- 101.75 -61.00 -90.00 58 13 \w 54.00 102.00 0.50 5.00 -- 101.75 -94.00 -60.00 96 14 \w 81.00 106.00 0.50 5.00 -- 101.75 -94.00-150.00 50 15 \w 46.00 71.00 0.50 5.00 -- 101.75 -61.00 -30.00 50 16 \w 29.00 72.00 0.50 5.00 -- 101.75 -61.00 30.00 86 17 \w 89.00 144.00 0.50 5.00 -- 101.75 45.00 0.00 110 18 \w 30.00 62.00 0.50 5.00 -- 101.75 -94.00 -30.00 64 19 \w -19.00 6.00 0.50 0.80 -- -46.48 4.00 -63.00 50 20 \w -119.00 -27.00 0.50 0.80 -- -46.48 -4.00 118.00 184 21 \w 10.00 114.00 0.50 0.80 -- 46.48 4.00 -63.00 208 22 \w 27.00 90.00 0.50 0.80 -- 46.48-125.00 30.00 126 23 \w 0.00 25.00 0.50 0.80 -- 46.48 -19.00 -60.00 50 24 \w -24.00 1.00 0.50 0.80 -- 46.48 -4.00 118.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_details 'Rigaku Oxford Difffraction, UG2 \k goniometer' _diffrn_measurement_device_type ; Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen loops' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0491223000 _diffrn_orient_matrix_UB_12 -0.0043903000 _diffrn_orient_matrix_UB_13 -0.0166028000 _diffrn_orient_matrix_UB_21 0.0079736000 _diffrn_orient_matrix_UB_22 -0.0022372000 _diffrn_orient_matrix_UB_23 -0.0424103000 _diffrn_orient_matrix_UB_31 0.0019447000 _diffrn_orient_matrix_UB_32 -0.1027209000 _diffrn_orient_matrix_UB_33 0.0016151000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_unetI/netI 0.0431 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 101230 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.252 _diffrn_reflns_theta_min 1.719 _diffrn_source 'Rotating anode' _diffrn_source_current 30.0 _diffrn_source_power 1.2 _diffrn_source_target Cu _diffrn_source_type 'Rigaku 007 HF' _diffrn_source_voltage 40.0 _exptl_absorpt_coefficient_mu 19.429 _exptl_absorpt_correction_T_max 0.406 _exptl_absorpt_correction_T_min 0.178 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'light yellow' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.393 _exptl_crystal_description block _exptl_crystal_F_000 6280 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.407 _refine_diff_density_min -1.106 _refine_diff_density_rms 0.212 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1521 _refine_ls_number_reflns 29170 _refine_ls_number_restraints 606 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.1200 _refine_ls_R_factor_gt 0.0913 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+76.6313P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2718 _refine_ls_wR_factor_ref 0.2939 _reflns_Friedel_coverage 0.000 _reflns_number_gt 19768 _reflns_number_total 29170 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 50_1_96a _cod_database_code 1571861 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)3' _chemical_oxdiff_usercomment JP-9300-04 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.389 _shelx_estimated_absorpt_t_min 0.159 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O1A-C13A 1.43 with sigma of 0.01 O2A-C14A = O3A-C15A 1.43 with sigma of 0.02 C5A-C13A 1.51 with sigma of 0.02 C7A-C4A 1.5 with sigma of 0.02 O1B-C13B = O2B-C14B = O3B-C15B 1.43 with sigma of 0.02 O2B-C8B = O3B-C12B 1.37 with sigma of 0.02 C4B-C7B 1.5 with sigma of 0.02 C5B-C13B 1.51 with sigma of 0.02 C808-C809 = C808-C807 = C809-C810 = C810-C811 = C811-C812 = C812-C807 1.54 with sigma of 0.02 C805-C804 = C805-C806 = C804-C803 = C803-C802 = C802-C801 = C801-C806 1.54 with sigma of 0.02 C5A-O1A 2.4 with sigma of 0.01 C6A-C13A = C13A-C4A 2.5 with sigma of 0.04 C5B-O1B 2.4 with sigma of 0.04 C4B-C13B 2.5 with sigma of 0.04 O1B-C5B 2.4 with sigma of 0.04 C6B-C13B = C13B-C4B 2.5 with sigma of 0.04 C8B-C14B 2.4 with sigma of 0.04 C12B-C15B 2.4 with sigma of 0.02 C808-C810 = C808-C812 = C809-C811 = C810-C812 = C811-C807 2.54 with sigma of 0.04 C805-C803 = C805-C801 = C804-C802 = C803-C801 = C802-C806 2.54 with sigma of 0.04 C9A-C10A \\sim C11A-C10A \\sim C12A-C11A \\sim C7A-C12A \\sim C8A-C7A \\sim C9A-C8A with sigma of 0.02 C5B-C7B \\sim C7B-C3B with sigma of 0.04 C7A-C9A \\sim C8A-C10A \\sim C9A-C11A \\sim C10A-C12A \\sim C11A-C7A \\sim C12A-C8A with sigma of 0.04 O3A-C15A \\sim O2A-C14A with sigma of 0.02 C12B-C4B \\sim C4B-C8B with sigma of 0.04 C14B-C8B \\sim C12B-C15B with sigma of 0.04 C9B-O2B \\sim O2B-C7B with sigma of 0.04 C7B-O3B \\sim O3B-C11B with sigma of 0.04 I312-Zn36 \\sim I412-Zn46 with sigma of 0.02 I311-Zn36 \\sim I411-Zn46 with sigma of 0.02 Zn36-N318 \\sim Zn46-N318 with sigma of 0.02 Zn36-N319 \\sim Zn46-N319 with sigma of 0.02 I312-I311 \\sim I412-I411 with sigma of 0.04 I312-N318 \\sim I412-N318 with sigma of 0.04 I312-N319 \\sim I412-N319 with sigma of 0.04 I311-N318 \\sim I411-N318 with sigma of 0.04 I311-N319 \\sim I411-N319 with sigma of 0.04 I405-Zn43 \\sim I305-Zn33 with sigma of 0.02 I406-Zn43 \\sim I306-Zn33 with sigma of 0.02 Zn43-N306 \\sim Zn33-N306 with sigma of 0.02 Zn43-N307 \\sim Zn33-N307 with sigma of 0.02 I405-I406 \\sim I305-I306 with sigma of 0.04 I405-N306 \\sim I305-N306 with sigma of 0.04 I405-N307 \\sim I305-N307 with sigma of 0.04 I406-N306 \\sim I306-N306 with sigma of 0.04 I406-N307 \\sim I306-N307 with sigma of 0.04 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I301-I302 \\sim I401-I402 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I409-Zn45 \\sim I309-Zn35 with sigma of 0.02 I410-Zn45 \\sim I310-Zn35 with sigma of 0.02 Zn45-N317 \\sim Zn35-N317 with sigma of 0.02 I409-I410 \\sim I309-I310 with sigma of 0.04 I409-N317 \\sim I309-N317 with sigma of 0.04 I410-N317 \\sim I310-N317 with sigma of 0.04 I304-Zn32 \\sim I504-Zn52 with sigma of 0.02 I303-Zn32 \\sim I503-Zn52 with sigma of 0.02 Zn32-N305 \\sim Zn52-N305 with sigma of 0.02 I304-I303 \\sim I504-I503 with sigma of 0.04 I304-N305 \\sim I504-N305 with sigma of 0.04 I303-N305 \\sim I503-N305 with sigma of 0.04 I308-Zn34 \\sim I408-Zn44 with sigma of 0.02 I307-Zn34 \\sim I407-Zn44 with sigma of 0.02 Zn34-N313 \\sim Zn44-N313 with sigma of 0.02 Zn34-N312 \\sim Zn44-N312 with sigma of 0.02 I308-I307 \\sim I408-I407 with sigma of 0.04 I308-N313 \\sim I408-N313 with sigma of 0.04 I308-N312 \\sim I408-N312 with sigma of 0.04 I307-N313 \\sim I407-N313 with sigma of 0.04 I307-N312 \\sim I407-N312 with sigma of 0.04 N307-C323 \\sim N307-C423 with sigma of 0.02 C321-C322 \\sim C321-C422 with sigma of 0.02 C322-C323 \\sim C422-C423 with sigma of 0.02 N307-C322 \\sim N307-C422 with sigma of 0.04 C321-C323 \\sim C321-C423 with sigma of 0.04 N317-C347 \\sim N317-C0 with sigma of 0.02 C345-C346 \\sim C345-C3 with sigma of 0.02 C346-C347 \\sim C3-C0 with sigma of 0.02 N317-C346 \\sim N317-C3 with sigma of 0.04 C345-C347 \\sim C345-C0 with sigma of 0.04 I510-Zn55 \\sim I410-Zn45 with sigma of 0.02 I409-Zn45 \\sim I509-Zn55 with sigma of 0.02 C808-C809 \\sim C809-C810 \\sim C810-C811 \\sim C811-C812 \\sim C812-C807 \\sim C807-C808 with sigma of 0.02 C808-C812 \\sim C810-C812 \\sim C809-C807 \\sim C809-C811 \\sim C811-C807 \\sim C808-C810 with sigma of 0.04 C805-C804 \\sim C804-C803 \\sim C803-C802 \\sim C802-C801 \\sim C801-C806 \\sim C806-C805 with sigma of 0.02 C805-C801 \\sim C803-C801 \\sim C804-C806 \\sim C804-C802 \\sim C802-C806 \\sim C805-C803 with sigma of 0.04 3. Restrained planarity C4B, C5B, C6B, C13B with sigma of 0.1 O2B, C8B, C7B, C12B, O3B with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C8A \\sim O3A \\sim C12A \\sim C15A \\sim C7A \\sim C11A \\sim C4A \\sim C10A \\sim C3A \\sim C5A \\sim O2A \\sim C9A \\sim C2A \\sim C6A \\sim C13A \\sim C14A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A I303 \\sim I403 \\sim I304 \\sim I404: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C808 \\sim C809 \\sim C810 \\sim C811 \\sim C812 \\sim C807: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C805 \\sim C804 \\sim C803 \\sim C802 \\sim C801 \\sim C806: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C3) = Uanis(C346) = Uanis(C0) = Uanis(C347) Uanis(C322) = Uanis(C323) = Uanis(C422) = Uanis(C423) 5. Rigid body (RIGU) restrains C8A, O3A, C12A, C15A, C7A, C11A, C4A, C10A, C3A, C5A, O2A, C9A, C2A, C6A, C13A, C14A, C1A, O1A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 I303, I403, I404, I304 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C808, C809, C810, C811, C812, C807 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C805, C804, C803, C802, C801, C806 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others 1*[Sof(I304)+Sof(I303)+Sof(Zn32)]+1*[Sof(I504)+Sof(Zn52)+Sof(I503)]+1* [Sof(I403)+Sof(I404)+Sof(Zn42)]=1 with esd of 0.00001 1*[Sof(I308)+Sof(I307)+Sof(Zn34)]+1*[Sof(I408)+Sof(Zn44)+Sof(I407)]=1 with esd of 0.00001 Sof(I304)=Sof(I303)=Sof(Zn32)=FVAR(1) Sof(I504)=Sof(Zn52)=Sof(I503)=FVAR(2) Sof(I403)=Sof(I404)=Sof(Zn42)=FVAR(3) Sof(I308)=Sof(I307)=Sof(Zn34)=FVAR(4) Sof(I408)=Sof(Zn44)=Sof(I407)=FVAR(5) Sof(C422)=Sof(H422)=Sof(C423)=Sof(H423)=1-FVAR(6) Sof(C322)=Sof(H322)=Sof(C323)=Sof(H323)=FVAR(6) Sof(C3)=Sof(H3)=Sof(C0)=Sof(H0)=1-FVAR(7) Sof(C346)=Sof(H346)=Sof(C347)=Sof(H347)=FVAR(7) Fixed Sof: I312(0.49025) I301(0.52977) I311(0.49025) I405(0.54166) I302(0.52977) I409(0.35602) I406(0.54166) I410(0.35602) Zn36(0.49025) Zn31(0.52977) Zn43(0.54166) Zn45(0.35602) O3A(0.50301) O2A(0.50301) O1A(0.50301) H1A(0.50301) C4A(0.50301) C3A(0.50301) H3A(0.50301) C2A(0.50301) H2A(0.50301) C1A(0.50301) H1AA(0.50301) C6A(0.50301) H6A(0.50301) C5A(0.50301) C12A(0.50301) C7A(0.50301) C8A(0.50301) C9A(0.50301) H9A(0.50301) C15A(0.50301) H15A(0.50301) H15B(0.50301) H15C(0.50301) C10A(0.50301) H10A(0.50301) C11A(0.50301) H11A(0.50301) C13A(0.50301) H13A(0.50301) H13B(0.50301) I411(0.43771) I412(0.43771) Zn46(0.43771) I305(0.45832) Zn33(0.45832) I306(0.45832) I402(0.41907) Zn41(0.41907) I401(0.41907) I310(0.61662) Zn35(0.61662) I309(0.61662) I502(0.05115) I501(0.05115) Zn51(0.05115) I510(0.02734) I509(0.02734) Zn55(0.02734) I512(0.07207) Zn56(0.07207) I511(0.07207) C14A(0.50301) H14A(0.50301) H14B(0.50301) H14C(0.50301) C808(0.18959) H80A(0.18959) H80B(0.18959) C809(0.18959) H80C(0.18959) H80D(0.18959) C810(0.18959) H81A(0.18959) H81B(0.18959) C811(0.18959) H81C(0.18959) H81D(0.18959) C812(0.18959) H81E(0.18959) H81F(0.18959) C807(0.18959) H80E(0.18959) H80F(0.18959) C805(0.21796) H80G(0.21796) H80H(0.21796) C804(0.21796) H80I(0.21796) H80J(0.21796) C803(0.21796) H80K(0.21796) H80L(0.21796) C802(0.21796) H80M(0.21796) H80N(0.21796) C801(0.21796) H80O(0.21796) H80P(0.21796) C806(0.21796) H80Q(0.21796) H80R(0.21796) C4B(0.16299) C5B(0.16299) C6B(0.16299) H6B(0.16299) C1B(0.16299) H1B(0.16299) C2B(0.16299) H2B(0.16299) C3B(0.16299) H3B(0.16299) C7B(0.16299) C12B(0.16299) C11B(0.16299) H11B(0.16299) C10B(0.16299) H10B(0.16299) C9B(0.16299) H9B(0.16299) C8B(0.16299) O3B(0.16299) O2B(0.16299) C15B(0.16299) H15D(0.16299) H15E(0.16299) H15F(0.16299) C14B(0.16299) H14D(0.16299) H14E(0.16299) H14F(0.16299) O1B(0.16299) H1BA(0.16299) C13B(0.16299) H13C(0.16299) H13D(0.16299) Fixed Uiso: I504(0.08) Zn52(0.08) I503(0.08) I502(0.08) I501(0.08) Zn51(0.08) I510(0.08) I509(0.08) Zn55(0.08) I512(0.08) Zn56(0.08) I511(0.08) C4B(0.08) C5B(0.08) C6B(0.08) C1B(0.08) C2B(0.08) C3B(0.08) C7B(0.08) C12B(0.08) C11B(0.08) C10B(0.08) C9B(0.08) C8B(0.08) O3B(0.08) O2B(0.08) C15B(0.08) C14B(0.08) O1B(0.08) C13B(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B), C808(H80A,H80B), C809(H80C,H80D), C810(H81A,H81B), C811(H81C, H81D), C812(H81E,H81F), C807(H80E,H80F), C805(H80G,H80H), C804(H80I,H80J), C803(H80K,H80L), C802(H80M,H80N), C801(H80O,H80P), C806(H80Q,H80R), C13B(H13C, H13D) 7.b Aromatic/amide H refined with riding coordinates: C328(H328), C304(H304), C349(H349), C315(H315), C314(H314), C356(H356), C329(H329), C364(H364), C310(H310), C311(H311), C350(H350), C305(H305), C313(H313), C354(H354), C312(H312), C302(H302), C317(H317), C351(H351), C331(H331), C301(H301), C353(H353), C355(H355), C320(H320), C358(H358), C341(H341), C340(H340), C337(H337), C348(H348), C359(H359), C330(H330), C369(H369), C365(H365), C318(H318), C335(H335), C338(H338), C319(H319), C346(H346), C366(H366), C347(H347), C336(H336), C372(H372), C368(H368), C367(H367), C371(H371), C3A(H3A), C2A(H2A), C1A(H1AA), C6A(H6A), C333(H333), C332(H332), C9A(H9A), C322(H322), C323(H323), C10A(H10A), C11A(H11A), C422(H422), C423(H423), C3(H3), C0(H0), C6B(H6B), C1B(H1B), C2B(H2B), C3B(H3B), C11B(H11B), C10B(H10B), C9B(H9B) 7.c Fitted hexagon refined as free rotating group: C4A(C3A,C2A,C1A,C6A,C5A), C4B(C5B,C6B,C1B,C2B,C3B), C7B(C12B,C11B,C10B,C9B,C8B) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1A), O1B(H1BA) 7.e Idealised Me refined with everything fixed: C15A(H15A,H15B,H15C), C14A(H14A,H14B,H14C), C15B(H15D,H15E,H15F), C14B(H14D, H14E,H14F) ; _shelx_res_file ; TITL 2022ncs7011c_rc2_a.res in P2/n 2022ncs7011c_rc2.res created by SHELXL-2016/6 at 13:59:36 on 06-Feb-2024 REM Old TITL 2022NCS7011c_RC2 in P2/n REM SHELXT solution in P2/n REM R1 0.391, Rweak 0.066, Alpha 0.064, Orientation as input REM Formula found by SHELXT: C92 N18 O3 Zn18 CELL 1.54184 31.6699 14.978 34.5752 90 102.239 90 ZERR 4 0.0009 0.0002 0.0009 0 0.002 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H I N O Zn UNIT 337.58 254.19 48 96 7.99 24 SADI C9A C10A C11A C10A C12A C11A C7A C12A C8A C7A C9A C8A SADI 0.04 C5B C7B C7B C3B SADI 0.04 C7A C9A C8A C10A C9A C11A C10A C12A C11A C7A C12A C8A DFIX 1.43 0.01 O1A C13A DFIX 1.43 O2A C14A O3A C15A DANG 2.4 0.01 C5A O1A SADI O3A C15A O2A C14A DFIX 1.51 C5A C13A SADI 0.04 C12B C4B C4B C8B DFIX 1.5 C7A C4A DANG 2.5 C6A C13A C13A C4A SIMU C8A O3A C12A C15A C7A C11A C4A C10A C3A C5A O2A C9A C2A C6A C13A C14A = C1A O1A RIGU C8A O3A C12A C15A C7A C11A C4A C10A C3A C5A O2A C9A C2A C6A C13A C14A = C1A O1A DFIX 1.43 O1B C13B O2B C14B O3B C15B DFIX 1.37 O2B C8B O3B C12B DANG 2.4 C5B O1B DANG 2.5 C4B C13B FLAT C4B C5B C6B C13B DANG 2.4 O1B C5B DANG 2.5 C6B C13B C13B C4B SADI 0.04 C14B C8B C12B C15B DFIX 1.5 C4B C7B DFIX 1.51 C5B C13B FLAT O2B C8B C7B C12B O3B SADI 0.04 C9B O2B O2B C7B SADI 0.04 C7B O3B O3B C11B DANG 2.4 C8B C14B DANG 2.4 0.02 C12B C15B SADI I312 Zn36 I412 Zn46 SADI I311 Zn36 I411 Zn46 SADI Zn36 N318 Zn46 N318 SADI Zn36 N319 Zn46 N319 SADI 0.04 I312 I311 I412 I411 SADI 0.04 I312 N318 I412 N318 SADI 0.04 I312 N319 I412 N319 SADI 0.04 I311 N318 I411 N318 SADI 0.04 I311 N319 I411 N319 SADI I405 Zn43 I305 Zn33 SADI I406 Zn43 I306 Zn33 SADI Zn43 N306 Zn33 N306 SADI Zn43 N307 Zn33 N307 SADI 0.04 I405 I406 I305 I306 SADI 0.04 I405 N306 I305 N306 SADI 0.04 I405 N307 I305 N307 SADI 0.04 I406 N306 I306 N306 SADI 0.04 I406 N307 I306 N307 SADI I301 Zn31 I401 Zn41 SADI I302 Zn31 I402 Zn41 SADI Zn31 N301 Zn41 N301 SADI 0.04 I301 I302 I401 I402 SADI 0.04 I301 N301 I401 N301 SADI 0.04 I302 N301 I402 N301 SADI I409 Zn45 I309 Zn35 SADI I410 Zn45 I310 Zn35 SADI Zn45 N317 Zn35 N317 SADI 0.04 I409 I410 I309 I310 SADI 0.04 I409 N317 I309 N317 SADI 0.04 I410 N317 I310 N317 SADI I304 Zn32 I504 Zn52 SADI I303 Zn32 I503 Zn52 SADI Zn32 N305 Zn52 N305 SADI 0.04 I304 I303 I504 I503 SADI 0.04 I304 N305 I504 N305 SADI 0.04 I303 N305 I503 N305 SADI I308 Zn34 I408 Zn44 SADI I307 Zn34 I407 Zn44 SADI Zn34 N313 Zn44 N313 SADI Zn34 N312 Zn44 N312 SADI 0.04 I308 I307 I408 I407 SADI 0.04 I308 N313 I408 N313 SADI 0.04 I308 N312 I408 N312 SADI 0.04 I307 N313 I407 N313 SADI 0.04 I307 N312 I407 N312 SADI N307 C323 N307 C423 SADI C321 C322 C321 C422 SADI C322 C323 C422 C423 SADI 0.04 N307 C322 N307 C422 SADI 0.04 C321 C323 C321 C423 SADI N317 C347 N317 C0 SADI C345 C346 C345 C3 SADI C346 C347 C3 C0 SADI 0.04 N317 C346 N317 C3 SADI 0.04 C345 C347 C345 C0 EADP C3 C346 C0 C347 EADP C322 C323 C422 C423 SADI I510 Zn55 I410 Zn45 SADI I409 Zn45 I509 Zn55 SIMU I303 I403 I304 I404 RIGU I303 I403 I404 I304 DFIX 1.54 C808 C809 C808 C807 C809 C810 C810 C811 C811 C812 C812 C807 DANG 2.54 C808 C810 C808 C812 C809 C811 C810 C812 C811 C807 SADI C808 C809 C809 C810 C810 C811 C811 C812 C812 C807 C807 C808 SADI 0.04 C808 C812 C810 C812 C809 C807 C809 C811 C811 C807 C808 C810 SIMU C808 C809 C810 C811 C812 C807 RIGU C808 C809 C810 C811 C812 C807 DFIX 1.54 C805 C804 C805 C806 C804 C803 C803 C802 C802 C801 C801 C806 DANG 2.54 C805 C803 C805 C801 C804 C802 C803 C801 C802 C806 SADI C805 C804 C804 C803 C803 C802 C802 C801 C801 C806 C806 C805 SADI 0.04 C805 C801 C803 C801 C804 C806 C804 C802 C802 C806 C805 C803 SIMU C805 C804 C803 C802 C801 C806 RIGU C805 C804 C803 C802 C801 C806 SUMP 1 0.00001 1 2 1 3 1 4 SUMP 1 0.00001 1 5 1 6 L.S. 10 PLAN 129 SIZE 0.06 0.12 0.15 TEMP -173(2) CONF FREE Zn52 C311 BOND $H LIST 6 MORE -1 fmap 2 acta OMIT -3 1 5 OMIT -3 3 5 OMIT 2 0 2 OMIT 2 3 1 OMIT 3 1 3 REM REM REM WGHT 0.147200 76.631294 FVAR 0.05886 0.50876 0.08337 0.40787 0.66013 0.33988 0.70963 FVAR 0.93947 PART 1 I312 3 0.407863 0.012649 0.643154 10.49025 0.13202 0.05289 = 0.11081 0.01956 -0.03615 0.00996 I308 3 0.294085 0.981094 0.488208 51.00000 0.09096 0.04381 = 0.09541 -0.01333 0.03523 -0.01419 I301 3 0.123358 0.610888 -0.232508 10.52977 0.07828 0.08647 = 0.17333 -0.05073 -0.00497 -0.00534 I311 3 0.510764 0.176495 0.602538 10.49025 0.16901 0.17625 = 0.14291 -0.02033 0.00188 0.08189 I405 3 0.393756 0.512467 0.136424 10.54166 0.30051 0.04539 = 0.14106 0.02225 -0.15728 -0.02436 I302 3 0.064860 0.520831 -0.133361 10.52977 0.20127 0.05219 = 0.22965 0.03834 -0.13571 -0.02053 I307 3 0.198288 0.903377 0.380924 51.00000 0.08968 0.04742 = 0.13411 0.01393 -0.00840 0.00083 I304 3 0.321122 1.465036 0.000909 21.00000 0.56707 0.08722 = 0.19645 -0.09002 0.22649 -0.14767 I303 3 0.224283 1.463232 -0.099303 21.00000 0.08456 0.02637 = 0.12380 -0.00667 0.02517 0.00491 I409 3 0.139757 0.101242 0.273938 10.35602 0.05950 0.06772 = 0.09920 -0.03103 -0.00912 0.00831 I406 3 0.500800 0.659779 0.099776 10.54166 0.19129 0.25991 = 0.07714 -0.01453 -0.02820 0.16063 I410 3 0.066992 0.001474 0.362327 10.35602 0.08215 0.02972 = 0.10530 0.00098 -0.01774 0.00115 ZN36 6 0.445287 0.157944 0.629059 10.49025 0.12905 0.05720 = 0.09568 -0.02809 -0.04339 0.02258 ZN31 6 0.091333 0.641682 -0.173306 10.52977 0.09359 0.04623 = 0.13099 -0.01684 -0.07559 0.00893 ZN43 6 0.431209 0.653479 0.123125 10.54166 0.12280 0.04316 = 0.07899 -0.00736 0.00468 0.02424 ZN45 6 0.104618 0.119793 0.331231 10.35602 0.04576 0.01898 = 0.09341 -0.01255 -0.02250 0.00872 ZN34 6 0.271317 0.885736 0.426649 51.00000 0.07298 0.04180 = 0.08521 0.00104 0.01781 -0.01055 ZN32 6 0.289687 1.400578 -0.064566 21.00000 0.29665 0.02265 = 0.22558 -0.00486 0.15438 0.01006 PART 0 N304 4 0.310109 0.943525 -0.019774 11.00000 0.07379 0.02728 = 0.06206 -0.01010 -0.01759 -0.00278 N302 4 0.271016 0.809612 -0.037180 11.00000 0.05607 0.02737 = 0.07324 -0.00822 -0.01800 0.00205 N316 4 0.273956 0.297231 0.477617 11.00000 0.06009 0.04619 = 0.08633 -0.02143 -0.02098 0.00095 N303 4 0.250591 0.940307 -0.074763 11.00000 0.06937 0.03101 = 0.06324 -0.01198 -0.01442 0.00470 N322 4 0.449125 0.533172 0.831025 11.00000 0.09861 0.03878 = 0.07296 -0.00580 -0.01027 -0.00305 N309 4 0.463763 0.975726 0.273316 11.00000 0.06880 0.04791 = 0.06453 -0.00746 -0.00530 -0.00277 N321 4 0.480522 0.482135 0.778686 11.00000 0.07919 0.03699 = 0.06432 -0.00639 -0.01434 -0.00188 N310 4 0.433189 1.023779 0.326299 11.00000 0.06712 0.06127 = 0.05751 -0.00536 -0.00375 -0.00962 N314 4 0.309976 0.435033 0.493927 11.00000 0.06610 0.03405 = 0.08016 -0.01018 -0.01607 -0.00169 N311 4 0.543604 1.257012 0.315525 11.00000 0.06183 0.04457 = 0.09078 0.00115 -0.01908 0.00456 N315 4 0.251764 0.423609 0.437522 11.00000 0.07415 0.04037 = 0.07894 -0.00762 -0.00999 -0.00434 N318 4 0.395724 0.219015 0.590513 11.00000 0.08498 0.05067 = 0.07840 -0.01907 -0.01600 -0.00024 N320 4 0.423985 0.401294 0.796991 11.00000 0.10096 0.04872 = 0.05894 0.00167 -0.00506 -0.00164 N301 4 0.140008 0.715101 -0.135793 11.00000 0.07076 0.03887 = 0.11649 -0.01492 -0.04753 0.01194 N319 4 0.451621 0.234976 0.679411 11.00000 0.08423 0.06642 = 0.06336 -0.01197 0.00898 -0.00597 N313 4 0.278338 0.751552 0.441488 11.00000 0.09694 0.04904 = 0.09229 -0.00096 0.00352 -0.00599 N305 4 0.289989 1.263846 -0.059071 11.00000 0.13331 0.04271 = 0.07500 -0.00458 0.01244 -0.00589 N308 4 0.407145 0.893281 0.290970 11.00000 0.09145 0.05376 = 0.06648 -0.01376 0.00850 -0.01771 N306 4 0.386886 0.721276 0.078699 11.00000 0.09442 0.04395 = 0.07397 -0.01429 -0.03032 0.01546 N307 4 0.434682 0.735024 0.170902 11.00000 0.09020 0.06018 = 0.06514 -0.01039 -0.02160 -0.00193 C357 1 0.454092 0.350283 0.742051 11.00000 0.08746 0.03790 = 0.05801 -0.00104 -0.00709 -0.01236 C325 1 0.459976 1.031782 0.302412 11.00000 0.06342 0.04147 = 0.06370 -0.00347 -0.01198 -0.00751 C307 1 0.282189 0.981753 -0.049924 11.00000 0.07750 0.02677 = 0.05940 -0.00577 -0.00858 0.00611 C327 1 0.488174 1.112066 0.305784 11.00000 0.05637 0.05436 = 0.06576 -0.01541 -0.01086 -0.00758 C361 1 0.475979 0.541163 0.807167 11.00000 0.07952 0.04464 = 0.06006 0.00323 -0.00722 0.01131 N323 4 0.557248 0.772681 0.818724 11.00000 0.08061 0.05850 = 0.10094 -0.00740 -0.01905 0.00373 C306 1 0.246518 0.854822 -0.066437 11.00000 0.05484 0.03541 = 0.06494 -0.00823 -0.01074 0.00250 C309 1 0.285896 1.080203 -0.053758 11.00000 0.07491 0.02726 = 0.06385 -0.00868 0.00022 -0.00302 N317 4 0.147187 0.193334 0.373923 11.00000 0.08745 0.04212 = 0.11629 -0.01114 -0.04280 0.00632 C303 1 0.209394 0.804687 -0.091395 11.00000 0.06320 0.02982 = 0.07571 -0.01436 -0.02376 -0.00138 C308 1 0.303604 0.856578 -0.015166 11.00000 0.06651 0.02886 = 0.06695 -0.00521 -0.00164 0.00618 C316 1 0.333235 0.808221 0.017319 11.00000 0.06780 0.04076 = 0.06239 -0.00469 -0.02058 0.00995 C360 1 0.452590 0.414628 0.775104 11.00000 0.07638 0.05253 = 0.04971 0.00630 -0.01077 0.00142 C324 1 0.435521 0.906076 0.269091 11.00000 0.07973 0.04601 = 0.05888 0.00254 -0.00198 -0.01308 C328 1 0.510772 1.135692 0.278144 11.00000 0.06804 0.04339 = 0.07882 -0.00284 -0.00532 -0.00315 AFIX 43 H328 2 0.507341 1.100895 0.254712 11.00000 -1.20000 AFIX 0 N324 4 0.337800 0.421662 0.902358 11.00000 0.17648 0.05224 = 0.09202 0.00728 0.05014 0.02734 C321 1 0.435667 0.845936 0.235212 0.95856 0.07837 0.04481 = 0.05621 -0.01193 -0.00145 -0.00727 N312 4 0.319107 0.903683 0.394566 11.00000 0.11487 0.06877 = 0.08643 -0.00687 0.01201 -0.03480 C363 1 0.503462 0.622689 0.810552 11.00000 0.07059 0.03832 = 0.09218 -0.00372 -0.02435 0.00217 C344 1 0.305324 0.349594 0.499385 11.00000 0.05951 0.05183 = 0.07496 -0.01815 -0.01553 0.00684 C339 1 0.281648 0.567833 0.455373 11.00000 0.06593 0.05298 = 0.08088 -0.01522 -0.00150 -0.00565 C343 1 0.249302 0.337226 0.447718 11.00000 0.08476 0.03632 = 0.07220 -0.01340 -0.01044 0.00012 C352 1 0.335742 0.303202 0.531632 11.00000 0.07250 0.04442 = 0.08241 -0.01414 -0.01764 0.00160 C326 1 0.407452 0.951896 0.319418 11.00000 0.09125 0.06238 = 0.05846 -0.00701 -0.00294 -0.02203 C304 1 0.201432 0.718574 -0.082457 11.00000 0.06251 0.04559 = 0.09440 0.00079 -0.03243 0.00307 AFIX 43 H304 2 0.219896 0.689019 -0.061044 11.00000 -1.20000 AFIX 0 C345 1 0.213718 0.285010 0.423082 11.00000 0.07551 0.04510 = 0.08823 -0.01619 -0.02676 -0.00259 C362 1 0.424279 0.461291 0.825573 11.00000 0.09356 0.05129 = 0.06417 0.00852 0.00403 0.01600 C342 1 0.282528 0.470321 0.462797 11.00000 0.09090 0.03356 = 0.08008 -0.01100 0.00315 0.00307 C349 1 0.207558 0.196936 0.428219 11.00000 0.08114 0.05002 = 0.09067 -0.00098 -0.01543 -0.00230 AFIX 43 H349 2 0.226298 0.165085 0.448685 11.00000 -1.20000 AFIX 0 C370 1 0.394195 0.446916 0.852425 11.00000 0.09122 0.04568 = 0.08063 0.00079 0.00622 0.00563 C315 1 0.325068 0.722455 0.026408 11.00000 0.09414 0.03749 = 0.06934 -0.00150 -0.01826 0.00546 AFIX 43 H315 2 0.300756 0.691496 0.011614 11.00000 -1.20000 AFIX 0 C314 1 0.352475 0.681548 0.057228 11.00000 0.10246 0.04214 = 0.06666 -0.00752 -0.02016 0.00033 AFIX 43 H314 2 0.346505 0.621749 0.063507 11.00000 -1.20000 AFIX 0 C356 1 0.480406 0.360703 0.716738 11.00000 0.08286 0.07203 = 0.06947 -0.01922 0.00128 -0.02422 AFIX 43 H356 2 0.500470 0.408690 0.720153 11.00000 -1.20000 AFIX 0 C329 1 0.537924 1.206308 0.282317 11.00000 0.07667 0.05621 = 0.07793 0.00888 -0.00380 0.01173 AFIX 43 H329 2 0.552970 1.220377 0.262077 11.00000 -1.20000 AFIX 0 C364 1 0.529077 0.639751 0.784272 11.00000 0.10335 0.05649 = 0.07014 -0.00644 -0.02140 -0.00365 AFIX 43 H364 2 0.529357 0.601079 0.762550 11.00000 -1.20000 AFIX 0 C310 1 0.262925 1.125958 -0.086660 11.00000 0.09911 0.03672 = 0.07706 -0.00353 -0.02331 0.00690 AFIX 43 H310 2 0.245024 1.094497 -0.107812 11.00000 -1.20000 AFIX 0 C311 1 0.266591 1.218114 -0.088059 11.00000 0.12056 0.03915 = 0.09238 0.00934 -0.00647 0.02027 AFIX 43 H311 2 0.251591 1.249032 -0.110854 11.00000 -1.20000 AFIX 0 C350 1 0.399470 0.304168 0.583127 11.00000 0.09454 0.03984 = 0.12599 -0.01988 -0.05226 -0.00264 AFIX 43 H350 2 0.423187 0.335951 0.598440 11.00000 -1.20000 AFIX 0 C334 1 0.377054 0.934265 0.345898 11.00000 0.09009 0.06262 = 0.07019 -0.00526 0.00649 -0.01360 C305 1 0.165669 0.673946 -0.105209 11.00000 0.07759 0.03684 = 0.11604 -0.00111 -0.03046 -0.00071 AFIX 43 H305 2 0.159633 0.614219 -0.098879 11.00000 -1.20000 AFIX 0 C313 1 0.312938 1.129755 -0.025254 11.00000 0.10973 0.03808 = 0.07387 -0.00818 -0.01295 -0.01433 AFIX 43 H313 2 0.332116 1.101518 -0.003906 11.00000 -1.20000 AFIX 0 C354 1 0.362095 0.174793 0.568656 11.00000 0.08149 0.05123 = 0.09661 -0.01772 -0.01144 -0.00451 AFIX 43 H354 2 0.358650 0.113178 0.573732 11.00000 -1.20000 AFIX 0 C312 1 0.311381 1.221729 -0.028590 11.00000 0.13430 0.04344 = 0.06443 -0.01349 -0.00565 -0.01173 AFIX 43 H312 2 0.327006 1.255996 -0.007145 11.00000 -1.20000 AFIX 0 C302 1 0.182280 0.846534 -0.122803 11.00000 0.09303 0.04171 = 0.10617 0.00139 -0.03300 -0.00139 AFIX 43 H302 2 0.186817 0.907154 -0.128911 11.00000 -1.20000 AFIX 0 C317 1 0.368329 0.850774 0.040101 11.00000 0.11411 0.03409 = 0.10578 0.00121 -0.05332 -0.00701 AFIX 43 H317 2 0.373950 0.911730 0.035505 11.00000 -1.20000 AFIX 0 C351 1 0.370915 0.350086 0.554392 11.00000 0.09325 0.05003 = 0.11115 -0.01406 -0.04646 -0.00597 AFIX 43 H351 2 0.374859 0.411867 0.550039 11.00000 -1.20000 AFIX 0 PART 1 O3A 5 0.746364 0.970222 0.315452 10.50301 0.10430 0.05541 = 0.05375 -0.01287 0.01436 -0.04019 PART 0 C331 1 0.492779 1.164858 0.338918 11.00000 0.09402 0.06259 = 0.09738 -0.02737 0.01804 -0.02578 AFIX 43 H331 2 0.477030 1.152101 0.358787 11.00000 -1.20000 AFIX 0 C301 1 0.149214 0.799533 -0.144632 11.00000 0.08864 0.03772 = 0.12272 -0.00396 -0.04419 -0.00277 AFIX 43 H301 2 0.131722 0.827201 -0.167163 11.00000 -1.20000 AFIX 0 C353 1 0.333032 0.215013 0.539717 11.00000 0.09238 0.04857 = 0.08681 -0.01223 -0.02241 -0.00469 AFIX 43 H353 2 0.310106 0.180724 0.524630 11.00000 -1.20000 AFIX 0 C355 1 0.478424 0.302330 0.685974 11.00000 0.09443 0.07337 = 0.07361 -0.01277 0.01242 -0.02563 AFIX 43 H355 2 0.497498 0.311201 0.668496 11.00000 -1.20000 AFIX 0 C320 1 0.468962 0.839388 0.217185 11.00000 0.07673 0.08347 = 0.09870 -0.03851 -0.01314 -0.00257 AFIX 43 H320 2 0.494199 0.873751 0.226879 11.00000 -1.20000 AFIX 0 C358 1 0.429616 0.272005 0.738948 11.00000 0.08729 0.06555 = 0.09908 -0.02239 0.01925 -0.01569 AFIX 43 H358 2 0.413424 0.257392 0.758271 11.00000 -1.20000 AFIX 0 C341 1 0.303819 0.717991 0.472878 11.00000 0.08476 0.05547 = 0.10114 -0.02665 -0.00009 -0.02157 AFIX 43 H341 2 0.320996 0.757917 0.491024 11.00000 -1.20000 AFIX 0 C340 1 0.307182 0.626506 0.481216 11.00000 0.10548 0.04576 = 0.09655 -0.01352 -0.01162 -0.00955 AFIX 43 H340 2 0.326590 0.605086 0.504142 11.00000 -1.20000 AFIX 0 C337 1 0.255641 0.693138 0.415888 11.00000 0.13973 0.05234 = 0.09623 -0.00233 -0.00873 0.00316 AFIX 43 H337 2 0.238009 0.715588 0.392185 11.00000 -1.20000 AFIX 0 PART 1 O2A 5 0.610071 0.927964 0.234328 10.50301 0.06909 0.05042 = 0.09702 0.01596 0.02033 0.01558 PART 0 C348 1 0.173861 0.153567 0.403537 11.00000 0.08030 0.04867 = 0.11632 0.00139 -0.02605 -0.01577 AFIX 43 H348 2 0.169590 0.091974 0.408037 11.00000 -1.20000 AFIX 0 C359 1 0.429562 0.215943 0.706803 11.00000 0.08174 0.06909 = 0.10793 -0.02688 -0.01842 -0.00837 AFIX 43 H359 2 0.413162 0.162366 0.704493 11.00000 -1.20000 AFIX 0 C330 1 0.520863 1.237267 0.342904 11.00000 0.09191 0.08005 = 0.10401 -0.03837 0.00581 -0.02277 AFIX 43 H330 2 0.524004 1.273861 0.365780 11.00000 -1.20000 AFIX 0 C369 1 0.360016 0.395397 0.841661 11.00000 0.14374 0.09165 = 0.09896 -0.03837 0.04903 -0.03417 AFIX 43 H369 2 0.354253 0.366882 0.816547 11.00000 -1.20000 AFIX 0 C365 1 0.555720 0.718726 0.790714 11.00000 0.09660 0.05083 = 0.10584 0.00843 -0.02014 -0.00704 AFIX 43 H365 2 0.573454 0.730786 0.772348 11.00000 -1.20000 AFIX 0 C318 1 0.395286 0.803658 0.069754 11.00000 0.11566 0.04561 = 0.12402 -0.00553 -0.06702 0.00652 AFIX 43 H318 2 0.420708 0.831734 0.084134 11.00000 -1.20000 AFIX 0 C335 1 0.381199 0.978174 0.381667 11.00000 0.10809 0.08645 = 0.12387 -0.03325 0.03437 -0.04091 AFIX 43 H335 2 0.403391 1.021296 0.389347 11.00000 -1.20000 AFIX 0 C338 1 0.256525 0.602270 0.422127 11.00000 0.11879 0.04648 = 0.09730 -0.00181 -0.02018 0.00114 AFIX 43 H338 2 0.239534 0.563829 0.403133 11.00000 -1.20000 AFIX 0 C319 1 0.467887 0.784931 0.185295 11.00000 0.09780 0.09453 = 0.09265 -0.02654 0.00629 0.00817 AFIX 43 H319 2 0.492191 0.783479 0.173245 11.00000 -1.20000 AFIX 0 PART 1 C346 1 0.186596 0.328010 0.390639 81.00000 0.12173 0.04309 = 0.14133 0.00280 -0.08019 -0.00291 AFIX 43 H346 2 0.191258 0.388120 0.383832 81.00000 -1.20000 AFIX 0 PART 0 C366 1 0.532134 0.757452 0.843281 11.00000 0.13706 0.06552 = 0.15981 -0.05073 0.00005 -0.02690 AFIX 43 H366 2 0.532648 0.798686 0.864253 11.00000 -1.20000 AFIX 0 PART 1 C347 1 0.153080 0.277924 0.369485 81.00000 0.12173 0.04309 = 0.14133 0.00280 -0.08019 -0.00291 AFIX 43 H347 2 0.132449 0.308112 0.349895 81.00000 -1.20000 AFIX 0 O1A 5 0.708341 0.760370 0.194279 10.50301 0.05528 0.07572 = 0.08873 -0.03671 -0.00138 -0.00718 AFIX 83 H1A 2 0.735217 0.762123 0.202791 10.50301 -1.50000 AFIX 0 PART 0 C336 1 0.353500 0.959813 0.406038 11.00000 0.15675 0.11137 = 0.10513 -0.03992 0.06827 -0.04126 AFIX 43 H336 2 0.358260 0.986645 0.431492 11.00000 -1.20000 AFIX 0 C372 1 0.373863 0.473867 0.912972 11.00000 0.12396 0.08960 = 0.11011 -0.02199 0.02928 -0.02316 AFIX 43 H372 2 0.380015 0.501083 0.938366 11.00000 -1.20000 AFIX 0 C368 1 0.332080 0.383287 0.868119 11.00000 0.15678 0.07901 = 0.12163 -0.03235 0.04937 -0.03427 AFIX 43 H368 2 0.307848 0.344997 0.860371 11.00000 -1.20000 AFIX 0 C367 1 0.503260 0.680901 0.840532 11.00000 0.12975 0.09442 = 0.12591 -0.04545 0.03997 -0.03219 AFIX 43 H367 2 0.485152 0.672200 0.858879 11.00000 -1.20000 AFIX 0 C371 1 0.400505 0.487349 0.888500 11.00000 0.12746 0.10793 = 0.09504 -0.02580 0.04179 -0.00812 AFIX 43 H371 2 0.424524 0.526135 0.896381 11.00000 -1.20000 AFIX 66 PART 1 C4A 1 0.680549 0.854917 0.283849 10.50301 0.05007 0.02669 = 0.07309 -0.00052 0.00840 0.00253 C3A 1 0.675935 0.828090 0.321216 10.50301 0.03525 0.03728 = 0.06482 0.00478 -0.01082 -0.00328 AFIX 43 H3A 2 0.672014 0.871419 0.340211 10.50301 -1.20000 AFIX 65 C2A 1 0.677056 0.737866 0.330791 10.50301 0.04485 0.04471 = 0.08421 0.01509 -0.01436 0.00162 AFIX 43 H2A 2 0.673902 0.719531 0.356330 10.50301 -1.20000 AFIX 65 C1A 1 0.682793 0.674468 0.302998 10.50301 0.04858 0.03665 = 0.10299 0.00557 -0.02042 0.00863 AFIX 43 H1AA 2 0.683559 0.612804 0.309542 10.50301 -1.20000 AFIX 65 C6A 1 0.687407 0.701295 0.265631 10.50301 0.05556 0.03871 = 0.10180 -0.01432 -0.00901 0.00253 AFIX 43 H6A 2 0.691328 0.657965 0.246636 10.50301 -1.20000 AFIX 65 C5A 1 0.686286 0.791518 0.256056 10.50301 0.06137 0.04142 = 0.08519 -0.01167 0.00795 0.00984 AFIX 0 PART 0 C333 1 0.343780 0.874974 0.336774 11.00000 0.17539 0.15235 = 0.11284 -0.05264 0.06363 -0.08944 AFIX 43 H333 2 0.339876 0.841816 0.312856 11.00000 -1.20000 AFIX 0 C332 1 0.315320 0.862335 0.362173 11.00000 0.20222 0.11798 = 0.11793 -0.05135 0.07416 -0.09606 AFIX 43 H332 2 0.292244 0.821056 0.354781 11.00000 -1.20000 AFIX 0 PART 1 C12A 1 0.710982 1.008853 0.291704 10.50301 0.11920 0.03368 = 0.04290 -0.02070 0.02837 -0.01972 C7A 1 0.677489 0.952139 0.274242 10.50301 0.08821 0.02716 = 0.05894 -0.00400 0.02316 -0.00273 C8A 1 0.640651 0.987970 0.250016 10.50301 0.08965 0.02985 = 0.07196 0.00609 0.03540 0.01825 C9A 1 0.637746 1.079567 0.242321 10.50301 0.14299 0.03164 = 0.08320 0.00967 0.05140 0.02014 AFIX 43 H9A 2 0.612957 1.103491 0.225052 10.50301 -1.20000 AFIX 0 C322 1 0.396312 0.800273 0.216666 71.00000 0.08300 0.11203 = 0.10065 -0.05746 0.00907 -0.03776 AFIX 43 H322 2 0.370935 0.805955 0.226999 71.00000 -1.20000 AFIX 0 C323 1 0.396299 0.748995 0.184129 71.00000 0.08300 0.11203 = 0.10065 -0.05746 0.00907 -0.03776 AFIX 43 H323 2 0.370154 0.722562 0.170328 71.00000 -1.20000 AFIX 0 C15A 1 0.783436 1.024316 0.330344 10.50301 0.10944 0.08458 = 0.06941 -0.03390 0.04053 -0.05614 AFIX 131 H15A 2 0.798843 1.036077 0.309103 10.50301 -1.50000 H15B 2 0.802644 0.992965 0.352054 10.50301 -1.50000 H15C 2 0.774236 1.080988 0.340082 10.50301 -1.50000 AFIX 0 C10A 1 0.670982 1.134998 0.259882 10.50301 0.17089 0.03309 = 0.07391 -0.00485 0.06241 0.00444 AFIX 43 H10A 2 0.668269 1.197683 0.255942 10.50301 -1.20000 AFIX 0 C11A 1 0.708375 1.100199 0.283264 10.50301 0.16397 0.03345 = 0.07151 -0.01782 0.04655 -0.01946 AFIX 43 H11A 2 0.732113 1.138251 0.293501 10.50301 -1.20000 AFIX 0 C13A 1 0.688196 0.822689 0.215269 10.50301 0.10333 0.05685 = 0.07925 -0.02050 0.00988 0.00219 AFIX 23 H13A 2 0.658451 0.834062 0.200186 10.50301 -1.20000 H13B 2 0.704247 0.879804 0.217283 10.50301 -1.20000 AFIX 0 PART 2 I411 3 0.511873 0.161337 0.605125 10.43771 0.06571 0.11007 = 0.07461 0.01162 0.02012 0.02618 I412 3 0.413714 0.003347 0.651038 10.43771 0.07891 0.03207 = 0.07454 0.00465 -0.03368 0.01570 ZN46 6 0.444542 0.151283 0.631345 10.43771 0.05321 0.04886 = 0.05140 -0.00732 -0.00039 0.00698 I305 3 0.399159 0.507044 0.138558 10.45832 0.15690 0.04847 = 0.12618 0.01074 -0.01628 0.02542 ZN33 6 0.430504 0.654714 0.121273 10.45832 0.13889 0.07093 = 0.06083 -0.01812 -0.07227 0.04362 I306 3 0.504388 0.671534 0.103531 10.45832 0.11191 0.15007 = 0.09994 0.01879 0.03310 0.04921 I402 3 0.062128 0.536332 -0.126504 10.41907 0.06722 0.03026 = 0.14249 0.02872 -0.01045 -0.00189 ZN41 6 0.089872 0.646963 -0.171238 10.41907 0.04233 0.03009 = 0.10762 -0.01009 -0.00543 0.00111 I401 3 0.114186 0.610101 -0.234181 10.41907 0.04531 0.08978 = 0.14620 -0.08028 -0.02919 0.00718 I310 3 0.061529 0.017453 0.375869 10.61662 0.14089 0.07016 = 0.32612 0.06686 -0.04148 -0.00195 ZN35 6 0.096012 0.129259 0.336183 10.61662 0.09382 0.04952 = 0.16642 -0.01465 -0.05807 0.01239 I309 3 0.128138 0.097728 0.277741 10.61662 0.15755 0.14257 = 0.20534 -0.09034 -0.08303 0.04026 I504 3 0.291503 1.488735 -0.023339 31.00000 10.08000 ZN52 6 0.265609 1.387304 -0.080243 31.00000 10.08000 I503 3 0.194995 1.406494 -0.120716 31.00000 10.08000 I408 3 0.315484 0.969032 0.501514 61.00000 0.37705 0.07158 = 0.20949 -0.06679 0.18061 -0.08972 ZN44 6 0.284451 0.889784 0.437049 61.00000 0.29921 0.03794 = 0.22215 -0.00696 0.14035 -0.00214 I407 3 0.210542 0.933502 0.396104 61.00000 0.34013 0.10649 = 0.44187 0.07330 0.24228 0.09760 PART 3 I403 3 0.213623 1.446068 -0.103552 41.00000 0.36770 0.10091 = 0.63530 0.18193 0.36882 0.13973 I404 3 0.329432 1.466356 0.007408 41.00000 0.12272 0.04861 = 0.06314 -0.03148 0.02937 -0.03782 ZN42 6 0.296386 1.405581 -0.061131 41.00000 0.07572 0.02583 = 0.05137 -0.00902 0.01632 -0.01452 I502 3 0.053786 0.538339 -0.096380 10.05115 10.08000 I501 3 0.102620 0.569183 -0.205694 10.05115 10.08000 ZN51 6 0.079616 0.627789 -0.144782 10.05115 10.08000 I510 3 0.090663 0.003041 0.345870 10.02734 10.08000 I509 3 0.127745 0.119871 0.254597 10.02734 10.08000 ZN55 6 0.104162 0.153178 0.317537 10.02734 10.08000 I512 3 0.431242 0.011028 0.629862 10.07207 10.08000 ZN56 6 0.432815 0.158018 0.629059 10.07207 10.08000 I511 3 0.522541 0.174501 0.605738 10.07207 10.08000 PART 2 C422 1 0.420594 0.755328 0.235401 -71.00000 0.08300 0.11203 = 0.10065 -0.05746 0.00907 -0.03776 AFIX 43 H422 2 0.409784 0.733704 0.257251 -71.00000 -1.20000 AFIX 0 C423 1 0.421856 0.700589 0.204171 -71.00000 0.08300 0.11203 = 0.10065 -0.05746 0.00907 -0.03776 AFIX 43 H423 2 0.414072 0.639478 0.205019 -71.00000 -1.20000 AFIX 0 C3 1 0.171251 0.320088 0.413975 -81.00000 0.12173 0.04309 = 0.14133 0.00280 -0.08019 -0.00291 AFIX 43 H3 2 0.164098 0.374778 0.424941 -81.00000 -1.20000 AFIX 0 C0 1 0.140878 0.270676 0.388370 -81.00000 0.12173 0.04309 = 0.14133 0.00280 -0.08019 -0.00291 AFIX 43 H0 2 0.112771 0.295609 0.380619 -81.00000 -1.20000 AFIX 0 PART 1 C14A 1 0.570926 0.961021 0.209771 10.50301 0.06728 0.09092 = 0.17784 0.04583 0.01822 0.02402 AFIX 131 H14A 2 0.577971 1.000243 0.189346 10.50301 -1.50000 H14B 2 0.554588 0.994663 0.226017 10.50301 -1.50000 H14C 2 0.553470 0.910746 0.197167 10.50301 -1.50000 AFIX 0 PART 0 C808 1 0.169320 0.738159 0.663230 10.18959 0.23952 0.10764 = 0.06517 -0.04151 0.08921 -0.10364 AFIX 23 H80A 2 0.164194 0.677037 0.672120 10.18959 -1.20000 H80B 2 0.184832 0.772199 0.686480 10.18959 -1.20000 AFIX 0 C809 1 0.197406 0.733503 0.631850 10.18959 0.24644 0.10358 = 0.06254 -0.04099 0.09137 -0.09542 AFIX 23 H80C 2 0.204622 0.794745 0.624631 10.18959 -1.20000 H80D 2 0.224756 0.702034 0.643042 10.18959 -1.20000 AFIX 0 C810 1 0.173462 0.684141 0.594614 10.18959 0.25305 0.06582 = 0.06022 -0.02798 0.08603 -0.09148 AFIX 23 H81A 2 0.191156 0.685826 0.574207 10.18959 -1.20000 H81B 2 0.169472 0.620825 0.601242 10.18959 -1.20000 AFIX 0 C811 1 0.129133 0.726509 0.577896 10.18959 0.25621 0.08117 = 0.06542 -0.02596 0.08326 -0.08338 AFIX 23 H81C 2 0.113657 0.690278 0.555356 10.18959 -1.20000 H81D 2 0.133336 0.787080 0.567887 10.18959 -1.20000 AFIX 0 C812 1 0.101435 0.732846 0.609445 10.18959 0.24791 0.09846 = 0.06753 -0.02889 0.08004 -0.08860 AFIX 23 H81E 2 0.074058 0.764151 0.598181 10.18959 -1.20000 H81F 2 0.094242 0.672005 0.617199 10.18959 -1.20000 AFIX 0 C807 1 0.125669 0.783523 0.646230 10.18959 0.24314 0.10872 = 0.07539 -0.04512 0.09229 -0.09607 AFIX 23 H80E 2 0.107883 0.784506 0.666570 10.18959 -1.20000 H80F 2 0.130650 0.845997 0.638979 10.18959 -1.20000 AFIX 0 C805 1 0.408037 0.846789 0.470418 10.21796 0.03498 0.25256 = 0.10055 -0.08153 0.00370 -0.00283 AFIX 23 H80G 2 0.377000 0.861631 0.466959 10.21796 -1.20000 H80H 2 0.413446 0.829171 0.444299 10.21796 -1.20000 AFIX 0 C804 1 0.435286 0.929472 0.485532 10.21796 0.07351 0.25876 = 0.07638 -0.08205 0.01098 -0.02031 AFIX 23 H80I 2 0.466124 0.916568 0.486363 10.21796 -1.20000 H80J 2 0.426450 0.979771 0.467008 10.21796 -1.20000 AFIX 0 C803 1 0.429720 0.956349 0.526999 10.21796 0.10320 0.25515 = 0.07674 -0.07756 0.01313 0.00453 AFIX 23 H80K 2 0.399720 0.977047 0.525453 10.21796 -1.20000 H80L 2 0.449416 1.006561 0.536813 10.21796 -1.20000 AFIX 0 C802 1 0.439436 0.878045 0.556242 10.21796 0.08750 0.25238 = 0.08006 -0.07845 0.01727 0.00705 AFIX 23 H80M 2 0.470546 0.863078 0.560764 10.21796 -1.20000 H80N 2 0.432973 0.896126 0.581914 10.21796 -1.20000 AFIX 0 C801 1 0.412591 0.795122 0.540695 10.21796 0.05958 0.25714 = 0.10337 -0.07078 0.00412 0.00805 AFIX 23 H80O 2 0.381631 0.807691 0.539392 10.21796 -1.20000 H80P 2 0.421227 0.744855 0.559281 10.21796 -1.20000 AFIX 0 C806 1 0.418981 0.768279 0.499372 10.21796 0.04028 0.24884 = 0.10563 -0.08218 -0.00206 -0.00620 AFIX 23 H80Q 2 0.449338 0.749826 0.501082 10.21796 -1.20000 H80R 2 0.400118 0.716855 0.489505 10.21796 -1.20000 AFIX 66 PART -1 C4B 1 0.235584 0.757636 0.258700 10.16299 10.08000 C5B 1 0.259431 0.744955 0.229709 10.16299 10.08000 C6B 1 0.278237 0.817620 0.214870 10.16299 10.08000 AFIX 43 H6B 2 0.294535 0.808953 0.195056 10.16299 -1.20000 AFIX 65 C1B 1 0.273197 0.902967 0.229022 10.16299 10.08000 AFIX 43 H1B 2 0.286050 0.952630 0.218880 10.16299 -1.20000 AFIX 65 C2B 1 0.249351 0.915648 0.258012 10.16299 10.08000 AFIX 43 H2B 2 0.245906 0.973979 0.267684 10.16299 -1.20000 AFIX 65 C3B 1 0.230544 0.842984 0.272851 10.16299 10.08000 AFIX 43 H3B 2 0.214246 0.851652 0.292665 10.16299 -1.20000 AFIX 66 C7B 1 0.220486 0.677087 0.277186 10.16299 10.08000 C12B 1 0.182125 0.637345 0.257876 10.16299 10.08000 C11B 1 0.172358 0.550808 0.267573 10.16299 10.08000 AFIX 43 H11B 2 0.146140 0.523647 0.254375 10.16299 -1.20000 AFIX 65 C10B 1 0.200950 0.504012 0.296580 10.16299 10.08000 AFIX 43 H10B 2 0.194274 0.444868 0.303208 10.16299 -1.20000 AFIX 65 C9B 1 0.239311 0.543753 0.315891 10.16299 10.08000 AFIX 43 H9B 2 0.258852 0.511769 0.335716 10.16299 -1.20000 AFIX 65 C8B 1 0.249079 0.630290 0.306194 10.16299 10.08000 AFIX 0 O3B 5 0.155527 0.680732 0.226904 10.16299 10.08000 O2B 5 0.285867 0.670146 0.324870 10.16299 10.08000 C15B 1 0.117673 0.632600 0.207085 10.16299 10.08000 AFIX 131 H15D 2 0.118297 0.572064 0.217946 10.16299 -1.50000 H15E 2 0.117278 0.629392 0.178700 10.16299 -1.50000 H15F 2 0.091710 0.663623 0.211134 10.16299 -1.50000 AFIX 0 C14B 1 0.318768 0.617991 0.349376 10.16299 10.08000 AFIX 131 H14D 2 0.346835 0.647154 0.351279 10.16299 -1.50000 H14E 2 0.319508 0.558429 0.337807 10.16299 -1.50000 H14F 2 0.312540 0.612603 0.375859 10.16299 -1.50000 AFIX 0 O1B 5 0.293130 0.637012 0.192705 10.16299 10.08000 AFIX 83 H1BA 2 0.314812 0.611685 0.206567 10.16299 -1.50000 AFIX 0 C13B 1 0.261829 0.650322 0.215451 10.16299 10.08000 AFIX 23 H13C 2 0.268224 0.610166 0.238704 10.16299 -1.20000 H13D 2 0.233214 0.633296 0.199437 10.16299 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7011c_rc2_a.res in P2/n REM R1 = 0.0913 for 19768 Fo > 4sig(Fo) and 0.1200 for all 29170 data REM 1521 parameters refined using 606 restraints END WGHT 0.1477 75.8299 REM Highest difference peak 1.407, deepest hole -1.106, 1-sigma level 0.212 Q1 1 0.2014 1.4064 -0.1415 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0.71 0.27 37 0 -2 -0.16 0.86 -37 0 1 0.75 0.27 37 0 -1 -0.10 0.88 -37 0 0 0.66 0.26 37 0 0 -0.02 0.88 -37 0 -1 -0.14 0.25 37 0 1 -0.08 0.89 -37 1 18 0.38 0.27 -37 1 17 1.23 0.28 -37 1 16 0.36 0.29 -37 1 15 1.11 0.29 -37 1 14 0.14 0.29 -37 1 13 0.21 0.30 -37 1 12 0.65 0.30 -37 1 11 0.31 0.30 -37 1 10 0.44 0.30 -37 1 9 -0.39 0.30 -37 1 8 0.58 0.30 -37 1 7 1.42 0.30 37 1 -7 1.77 0.86 -37 1 6 0.79 0.29 37 1 -6 0.72 0.86 -37 1 5 0.56 0.28 37 1 -5 0.34 0.87 -37 1 4 0.39 0.28 37 1 -4 -0.49 0.87 -37 1 3 0.66 0.28 37 1 -3 -0.11 0.87 -37 1 2 0.41 0.27 37 1 -2 1.45 0.88 -37 1 1 0.54 0.27 37 1 -1 1.24 0.89 -37 1 0 1.24 0.26 37 1 0 0.46 0.90 -37 1 -1 1.19 0.25 37 1 1 1.16 0.90 -37 2 17 0.05 0.27 -37 -2 17 0.05 0.27 -37 2 16 -0.53 0.28 -37 -2 16 0.05 0.28 -37 2 15 0.09 0.28 -37 -2 15 -0.10 0.29 -37 2 14 -0.32 0.29 -37 -2 14 0.31 0.29 -37 2 13 0.52 0.29 -37 -2 13 0.36 0.29 -37 2 12 0.90 0.29 -37 -2 12 -0.07 0.29 -37 2 11 0.61 0.29 -37 -2 11 0.14 0.30 37 2 -11 0.22 0.84 -37 2 10 0.44 0.29 -37 -2 10 0.59 0.30 37 2 -10 0.96 0.85 -37 2 9 0.43 0.29 -37 -2 9 0.07 0.30 37 2 -9 -0.38 0.86 -37 2 8 0.09 0.29 -37 -2 8 0.05 0.30 37 2 -8 -0.65 0.87 -37 2 7 -0.06 0.28 -37 -2 7 0.14 0.30 37 2 -7 -0.58 0.86 -37 2 6 0.46 0.28 -37 -2 6 0.91 0.29 37 2 -6 0.44 0.87 -37 2 5 0.11 0.28 -37 -2 5 0.29 0.29 37 2 -5 -0.08 0.86 -37 2 4 1.08 0.27 -37 -2 4 0.66 0.29 37 2 -4 0.09 0.88 -37 2 3 1.69 0.27 -37 -2 3 2.04 0.29 -37 2 2 1.62 0.27 -37 -2 2 1.31 0.29 37 2 -2 1.40 0.88 -37 2 1 0.50 0.25 -37 -2 1 0.26 0.27 37 2 -1 -0.01 0.89 -37 2 0 0.47 0.24 -37 -2 0 0.29 0.26 37 2 0 -0.23 0.88 -37 3 15 0.27 0.26 -37 -3 15 0.30 0.26 -37 3 14 0.23 0.27 -37 -3 14 0.30 0.27 37 3 -14 0.55 0.83 -37 3 13 1.45 0.28 -37 -3 13 1.10 0.28 37 3 -13 0.45 0.85 -37 3 12 0.63 0.28 -37 -3 12 0.46 0.28 37 3 -12 0.32 0.86 -37 3 11 0.39 0.27 -37 -3 11 0.45 0.28 37 3 -11 0.27 0.87 -37 3 10 0.58 0.28 -37 -3 10 0.52 0.28 37 3 -10 0.61 0.88 -37 3 9 0.11 0.27 -37 -3 9 0.17 0.28 37 3 -9 -0.41 0.87 -37 3 8 0.20 0.27 -37 -3 8 0.26 0.28 -37 3 7 0.13 0.26 -37 -3 7 0.26 0.28 37 3 -7 -0.59 0.88 -37 3 6 0.33 0.26 -37 -3 6 0.38 0.28 37 3 -6 -0.10 0.88 -37 3 5 0.31 0.25 -37 -3 5 0.65 0.27 -37 3 4 0.23 0.25 -37 -3 4 -0.06 0.26 37 3 -4 0.50 0.86 -37 3 3 -0.02 0.24 -37 -3 3 0.14 0.26 37 3 -3 -0.26 0.86 -37 3 2 0.70 0.23 -37 -3 2 0.80 0.25 -37 4 12 0.37 0.24 -37 -4 12 0.43 0.25 37 4 -12 -0.03 0.86 -37 4 11 0.52 0.24 -37 -4 11 0.76 0.25 37 4 -11 0.22 0.87 -37 4 10 0.15 0.24 -37 -4 10 0.79 0.25 37 4 -10 0.15 0.87 -37 4 9 -0.22 0.23 -37 -4 9 0.12 0.25 37 4 -9 -0.10 0.87 -37 4 8 -0.04 0.24 -37 -4 8 0.37 0.25 37 4 -8 0.32 0.87 -37 4 7 -0.32 0.23 -37 -4 7 0.51 0.25 37 4 -7 0.42 0.87 -37 4 6 -0.04 0.22 -37 -4 6 0.21 0.24 37 4 -6 0.93 0.87 -37 4 5 0.22 0.22 -37 -4 5 0.33 0.24 -37 -4 5 0.09 0.39 37 4 -5 -0.25 0.87 -38 0 12 0.70 0.25 -38 0 11 0.17 0.25 -38 0 10 -0.08 0.25 -38 0 9 0.20 0.25 -38 0 8 0.54 0.25 -38 0 7 0.14 0.25 -38 0 6 -0.33 0.25 -38 1 11 -0.16 0.25 -38 1 10 0.07 0.25 -38 1 9 -0.40 0.25 -38 1 8 0.25 0.25 -38 1 7 0.06 0.25 -38 1 6 -0.09 0.25 0 0 0 0.00 0.00 TITL 2022NCS7011c_RC2 in P2/n REM P2/n (#13 in standard setting) CELL 1.54184 31.669929 14.978011 34.575202 90.0000 102.2387 90.0000 ZERR 8.00 0.000869 0.000217 0.000945 0.0000 0.0025 0.0000 LATT 1 SYMM -x+1/2, y,-z+1/2 SFAC C H N O Zn I UNIT 672.00 736.00 96.00 48.00 24.00 48.00 SIZE 0.06 0.12 0.15 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 77852 _olex2_date_sample_data_collection 2022-01-31 _olex2_date_sample_submission 2022-01-31 _olex2_submission_original_sample_id 50_1_96a _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 2.547 _oxdiff_exptl_absorpt_empirical_full_min 0.366 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I312 I 0.4079(2) 0.0126(4) 0.6432(2) 0.108(2) Uani 0.4902 1 d D . P A 1 I308 I 0.29409(6) 0.98109(15) 0.48821(7) 0.0744(4) Uani 0.660(3) 1 d D . P B 1 I301 I 0.1234(2) 0.6109(5) -0.2325(2) 0.117(2) Uani 0.5298 1 d D . P C 1 I311 I 0.5108(3) 0.1765(7) 0.6025(3) 0.167(3) Uani 0.4902 1 d D . P A 1 I405 I 0.3938(2) 0.5125(3) 0.13642(14) 0.193(3) Uani 0.5417 1 d D . P D 1 I302 I 0.06486(18) 0.5208(3) -0.1334(2) 0.188(3) Uani 0.5298 1 d D . P C 1 I307 I 0.19829(6) 0.90338(11) 0.38092(7) 0.0952(6) Uani 0.660(3) 1 d D . P B 1 I304 I 0.3211(3) 1.4650(4) 0.0009(2) 0.262(5) Uani 0.509(3) 1 d D U P E 1 I303 I 0.22428(8) 1.46323(13) -0.09930(7) 0.0778(6) Uani 0.509(3) 1 d D U P E 1 I409 I 0.13976(17) 0.1012(4) 0.27394(19) 0.0793(10) Uani 0.356 1 d D . P F 1 I406 I 0.50080(18) 0.6598(5) 0.09978(17) 0.184(3) Uani 0.5417 1 d D . P D 1 I410 I 0.06699(17) 0.0015(3) 0.36233(14) 0.0780(9) Uani 0.356 1 d D . P F 1 Zn36 Zn 0.4453(3) 0.1579(6) 0.6291(3) 0.104(4) Uani 0.4902 1 d D . P A 1 Zn31 Zn 0.0913(3) 0.6417(6) -0.1733(2) 0.105(4) Uani 0.5298 1 d D . P C 1 Zn43 Zn 0.4312(2) 0.6535(4) 0.12312(18) 0.084(3) Uani 0.5417 1 d D . P D 1 Zn45 Zn 0.1046(3) 0.1198(6) 0.3312(3) 0.0582(17) Uani 0.356 1 d D . P F 1 Zn34 Zn 0.27132(11) 0.8857(3) 0.42665(12) 0.0665(8) Uani 0.660(3) 1 d D . P B 1 Zn32 Zn 0.2897(4) 1.4006(4) -0.0646(3) 0.167(5) Uani 0.509(3) 1 d D . P E 1 N304 N 0.3101(3) 0.9435(5) -0.0198(2) 0.059(2) Uani 1 1 d . . . . . N302 N 0.2710(2) 0.8096(4) -0.0372(2) 0.057(2) Uani 1 1 d . . . . . N316 N 0.2740(3) 0.2972(5) 0.4776(3) 0.070(2) Uani 1 1 d . . . . . N303 N 0.2506(3) 0.9403(5) -0.0748(2) 0.059(2) Uani 1 1 d . . . . . N322 N 0.4491(4) 0.5332(5) 0.8310(3) 0.074(3) Uani 1 1 d . . . . . N309 N 0.4638(3) 0.9757(5) 0.2733(3) 0.063(2) Uani 1 1 d . . . . . N321 N 0.4805(3) 0.4821(5) 0.7787(2) 0.065(2) Uani 1 1 d . . . . . N310 N 0.4332(3) 1.0238(6) 0.3263(3) 0.064(2) Uani 1 1 d . . . . . N314 N 0.3100(3) 0.4350(5) 0.4939(3) 0.065(2) Uani 1 1 d . . . . . N311 N 0.5436(3) 1.2570(6) 0.3155(3) 0.071(3) Uani 1 1 d . . . . . N315 N 0.2518(3) 0.4236(5) 0.4375(3) 0.068(2) Uani 1 1 d . . . . . N318 N 0.3957(3) 0.2190(6) 0.5905(3) 0.076(3) Uani 1 1 d D . . . . N320 N 0.4240(4) 0.4013(6) 0.7970(3) 0.073(3) Uani 1 1 d . . . . . N301 N 0.1400(3) 0.7151(5) -0.1358(3) 0.085(3) Uani 1 1 d D . . . . N319 N 0.4516(3) 0.2350(6) 0.6794(3) 0.072(2) Uani 1 1 d D . . . . N313 N 0.2783(4) 0.7516(6) 0.4415(3) 0.082(3) Uani 1 1 d D . . . . N305 N 0.2900(4) 1.2638(6) -0.0591(3) 0.085(3) Uani 1 1 d D . . . . N308 N 0.4071(3) 0.8933(6) 0.2910(3) 0.072(2) Uani 1 1 d . . . . . N306 N 0.3869(3) 0.7213(6) 0.0787(3) 0.078(3) Uani 1 1 d D . . . . N307 N 0.4347(3) 0.7350(6) 0.1709(3) 0.077(3) Uani 1 1 d D . . . . C357 C 0.4541(4) 0.3503(6) 0.7421(3) 0.064(3) Uani 1 1 d . . . . . C325 C 0.4600(3) 1.0318(6) 0.3024(3) 0.060(2) Uani 1 1 d . . . . . C307 C 0.2822(3) 0.9818(5) -0.0499(3) 0.058(2) Uani 1 1 d . . . . . C327 C 0.4882(3) 1.1121(7) 0.3058(3) 0.062(3) Uani 1 1 d . . . . . C361 C 0.4760(4) 0.5412(7) 0.8072(3) 0.065(3) Uani 1 1 d . . . . . N323 N 0.5572(4) 0.7727(7) 0.8187(4) 0.086(3) Uani 1 1 d . . . . . C306 C 0.2465(3) 0.8548(6) -0.0664(3) 0.055(2) Uani 1 1 d . . . . . C309 C 0.2859(3) 1.0802(6) -0.0538(3) 0.057(2) Uani 1 1 d . . . . . N317 N 0.1472(3) 0.1933(6) 0.3739(3) 0.091(4) Uani 1 1 d D . . . . C303 C 0.2094(3) 0.8047(6) -0.0914(3) 0.062(3) Uani 1 1 d . . . . . C308 C 0.3036(3) 0.8566(6) -0.0152(3) 0.056(2) Uani 1 1 d . . . . . C316 C 0.3332(3) 0.8082(6) 0.0173(3) 0.062(3) Uani 1 1 d . . . . . C360 C 0.4526(4) 0.4146(7) 0.7751(3) 0.063(3) Uani 1 1 d . . . . . C324 C 0.4355(4) 0.9061(6) 0.2691(3) 0.064(3) Uani 1 1 d . . . . . C328 C 0.5108(4) 1.1357(7) 0.2781(4) 0.067(3) Uani 1 1 d . . . . . H328 H 0.507341 1.100895 0.254712 0.080 Uiso 1 1 calc R U . . . N324 N 0.3378(5) 0.4217(7) 0.9024(4) 0.104(4) Uani 1 1 d . . . . . C321 C 0.4357(4) 0.8459(7) 0.2352(3) 0.062(4) Uani 0.96(4) 1 d D . . . . N312 N 0.3191(4) 0.9037(7) 0.3946(3) 0.091(3) Uani 1 1 d D . . . . C363 C 0.5035(4) 0.6227(6) 0.8106(4) 0.073(3) Uani 1 1 d . . . . . C344 C 0.3053(3) 0.3496(7) 0.4994(3) 0.067(3) Uani 1 1 d . . . . . C339 C 0.2816(4) 0.5678(7) 0.4554(3) 0.069(3) Uani 1 1 d . . . . . C343 C 0.2493(4) 0.3372(6) 0.4477(3) 0.068(3) Uani 1 1 d . . . . . C352 C 0.3357(4) 0.3032(7) 0.5316(3) 0.071(3) Uani 1 1 d . . . . . C326 C 0.4075(4) 0.9519(8) 0.3194(3) 0.073(3) Uani 1 1 d . . . . . C304 C 0.2014(3) 0.7186(7) -0.0825(4) 0.075(3) Uani 1 1 d . . . . . H304 H 0.219896 0.689019 -0.061044 0.090 Uiso 1 1 calc R U . . . C345 C 0.2137(4) 0.2850(7) 0.4231(4) 0.076(3) Uani 1 1 d D . . . . C362 C 0.4243(4) 0.4613(7) 0.8256(3) 0.072(3) Uani 1 1 d . . . . . C342 C 0.2825(4) 0.4703(6) 0.4628(3) 0.070(3) Uani 1 1 d . . . . . C349 C 0.2076(4) 0.1969(7) 0.4282(4) 0.079(3) Uani 1 1 d . . . . . H349 H 0.226298 0.165085 0.448685 0.095 Uiso 1 1 calc R U . . . C370 C 0.3942(4) 0.4469(7) 0.8524(4) 0.074(3) Uani 1 1 d . . . . . C315 C 0.3251(4) 0.7225(6) 0.0264(3) 0.072(3) Uani 1 1 d . . . . . H315 H 0.300756 0.691496 0.011614 0.087 Uiso 1 1 calc R U . . . C314 C 0.3525(4) 0.6815(7) 0.0572(3) 0.076(3) Uani 1 1 d . . . . . H314 H 0.346505 0.621749 0.063507 0.091 Uiso 1 1 calc R U . . . C356 C 0.4804(4) 0.3607(8) 0.7167(4) 0.077(3) Uani 1 1 d . . . . . H356 H 0.500470 0.408690 0.720153 0.092 Uiso 1 1 calc R U . . . C329 C 0.5379(4) 1.2063(7) 0.2823(4) 0.073(3) Uani 1 1 d . . . . . H329 H 0.552970 1.220377 0.262077 0.088 Uiso 1 1 calc R U . . . C364 C 0.5291(5) 0.6398(8) 0.7843(4) 0.083(4) Uani 1 1 d . . . . . H364 H 0.529357 0.601079 0.762550 0.099 Uiso 1 1 calc R U . . . C310 C 0.2629(4) 1.1260(7) -0.0867(3) 0.077(3) Uani 1 1 d . . . . . H310 H 0.245024 1.094497 -0.107812 0.093 Uiso 1 1 calc R U . . . C311 C 0.2666(5) 1.2181(7) -0.0881(4) 0.088(4) Uani 1 1 d . . . . . H311 H 0.251591 1.249032 -0.110854 0.106 Uiso 1 1 calc R U . . . C350 C 0.3995(4) 0.3042(7) 0.5831(4) 0.098(5) Uani 1 1 d . . . . . H350 H 0.423187 0.335951 0.598440 0.118 Uiso 1 1 calc R U . . . C334 C 0.3771(4) 0.9343(8) 0.3459(4) 0.076(3) Uani 1 1 d . . . . . C305 C 0.1657(4) 0.6739(7) -0.1052(4) 0.084(4) Uani 1 1 d . . . . . H305 H 0.159633 0.614219 -0.098879 0.101 Uiso 1 1 calc R U . . . C313 C 0.3129(4) 1.1298(7) -0.0253(4) 0.079(3) Uani 1 1 d . . . . . H313 H 0.332116 1.101518 -0.003906 0.094 Uiso 1 1 calc R U . . . C354 C 0.3621(4) 0.1748(8) 0.5687(4) 0.081(3) Uani 1 1 d . . . . . H354 H 0.358650 0.113178 0.573732 0.097 Uiso 1 1 calc R U . . . C312 C 0.3114(5) 1.2217(7) -0.0286(4) 0.085(4) Uani 1 1 d . . . . . H312 H 0.327006 1.255996 -0.007145 0.102 Uiso 1 1 calc R U . . . C302 C 0.1823(4) 0.8465(7) -0.1228(4) 0.088(4) Uani 1 1 d . . . . . H302 H 0.186817 0.907154 -0.128911 0.106 Uiso 1 1 calc R U . . . C317 C 0.3683(5) 0.8508(7) 0.0401(4) 0.096(5) Uani 1 1 d . . . . . H317 H 0.373950 0.911730 0.035505 0.115 Uiso 1 1 calc R U . . . C351 C 0.3709(4) 0.3501(8) 0.5544(4) 0.095(5) Uani 1 1 d . . . . . H351 H 0.374859 0.411867 0.550039 0.114 Uiso 1 1 calc R U . . . O3A O 0.7464(5) 0.9702(9) 0.3155(4) 0.072(3) Uani 0.503 1 d D U P G 1 C331 C 0.4928(4) 1.1649(8) 0.3389(4) 0.085(4) Uani 1 1 d . . . . . H331 H 0.477030 1.152101 0.358787 0.102 Uiso 1 1 calc R U . . . C301 C 0.1492(4) 0.7995(7) -0.1446(4) 0.093(5) Uani 1 1 d . . . . . H301 H 0.131722 0.827201 -0.167163 0.111 Uiso 1 1 calc R U . . . C353 C 0.3330(4) 0.2150(7) 0.5397(4) 0.082(4) Uani 1 1 d . . . . . H353 H 0.310106 0.180724 0.524630 0.098 Uiso 1 1 calc R U . . . C355 C 0.4784(4) 0.3023(8) 0.6860(4) 0.081(3) Uani 1 1 d . . . . . H355 H 0.497498 0.311201 0.668496 0.098 Uiso 1 1 calc R U . . . C320 C 0.4690(5) 0.8394(9) 0.2172(4) 0.091(4) Uani 1 1 d . . . . . H320 H 0.494199 0.873751 0.226879 0.109 Uiso 1 1 calc R U . . . C358 C 0.4296(4) 0.2720(8) 0.7389(4) 0.084(3) Uani 1 1 d . . . . . H358 H 0.413424 0.257392 0.758271 0.101 Uiso 1 1 calc R U . . . C341 C 0.3038(4) 0.7180(8) 0.4729(4) 0.083(4) Uani 1 1 d . . . . . H341 H 0.320996 0.757917 0.491024 0.100 Uiso 1 1 calc R U . . . C340 C 0.3072(5) 0.6265(7) 0.4812(4) 0.087(4) Uani 1 1 d . . . . . H340 H 0.326590 0.605086 0.504142 0.105 Uiso 1 1 calc R U . . . C337 C 0.2556(6) 0.6931(8) 0.4159(4) 0.101(5) Uani 1 1 d . . . . . H337 H 0.238009 0.715588 0.392185 0.121 Uiso 1 1 calc R U . . . O2A O 0.6101(5) 0.9280(9) 0.2343(5) 0.072(3) Uani 0.503 1 d D U P G 1 C348 C 0.1739(4) 0.1536(8) 0.4035(4) 0.089(4) Uani 1 1 d . . . . . H348 H 0.169590 0.091974 0.408037 0.106 Uiso 1 1 calc R U . . . C359 C 0.4296(4) 0.2159(9) 0.7068(4) 0.092(4) Uani 1 1 d . . . . . H359 H 0.413162 0.162366 0.704493 0.110 Uiso 1 1 calc R U . . . C330 C 0.5209(5) 1.2373(9) 0.3429(5) 0.094(4) Uani 1 1 d . . . . . H330 H 0.524004 1.273861 0.365780 0.113 Uiso 1 1 calc R U . . . C369 C 0.3600(6) 0.3954(10) 0.8417(5) 0.108(5) Uani 1 1 d . . . . . H369 H 0.354253 0.366882 0.816547 0.130 Uiso 1 1 calc R U . . . C365 C 0.5557(5) 0.7187(8) 0.7907(5) 0.091(4) Uani 1 1 d . . . . . H365 H 0.573454 0.730786 0.772348 0.109 Uiso 1 1 calc R U . . . C318 C 0.3953(5) 0.8037(8) 0.0698(5) 0.109(6) Uani 1 1 d . . . . . H318 H 0.420708 0.831734 0.084134 0.131 Uiso 1 1 calc R U . . . C335 C 0.3812(5) 0.9782(10) 0.3817(5) 0.105(5) Uani 1 1 d . . . . . H335 H 0.403391 1.021296 0.389347 0.126 Uiso 1 1 calc R U . . . C338 C 0.2565(5) 0.6023(8) 0.4221(4) 0.094(4) Uani 1 1 d . . . . . H338 H 0.239534 0.563829 0.403133 0.113 Uiso 1 1 calc R U . . . C319 C 0.4679(5) 0.7849(10) 0.1853(4) 0.097(4) Uani 1 1 d . . . . . H319 H 0.492191 0.783479 0.173245 0.116 Uiso 1 1 calc R U . . . C346 C 0.1866(7) 0.3280(8) 0.3906(8) 0.118(9) Uani 0.94(5) 1 d D . P F 1 H346 H 0.191258 0.388120 0.383832 0.142 Uiso 0.94(5) 1 calc R U P F 1 C366 C 0.5321(6) 0.7575(10) 0.8433(6) 0.125(6) Uani 1 1 d . . . . . H366 H 0.532648 0.798686 0.864253 0.151 Uiso 1 1 calc R U . . . C347 C 0.1531(7) 0.2779(8) 0.3695(8) 0.118(9) Uani 0.94(5) 1 d D . P F 1 H347 H 0.132449 0.308112 0.349895 0.142 Uiso 0.94(5) 1 calc R U P F 1 O1A O 0.7083(4) 0.7604(10) 0.1943(4) 0.076(4) Uani 0.503 1 d D U P G 1 H1A H 0.735217 0.762123 0.202791 0.114 Uiso 0.503 1 calc R U P G 1 C336 C 0.3535(6) 0.9598(12) 0.4060(5) 0.118(6) Uani 1 1 d . . . . . H336 H 0.358260 0.986645 0.431492 0.142 Uiso 1 1 calc R U . . . C372 C 0.3739(6) 0.4739(11) 0.9130(5) 0.107(5) Uani 1 1 d . . . . . H372 H 0.380015 0.501083 0.938366 0.129 Uiso 1 1 calc R U . . . C368 C 0.3321(7) 0.3833(10) 0.8681(5) 0.116(6) Uani 1 1 d . . . . . H368 H 0.307848 0.344997 0.860371 0.139 Uiso 1 1 calc R U . . . C367 C 0.5033(6) 0.6809(11) 0.8405(5) 0.115(6) Uani 1 1 d . . . . . H367 H 0.485152 0.672200 0.858879 0.138 Uiso 1 1 calc R U . . . C371 C 0.4005(6) 0.4873(11) 0.8885(5) 0.107(5) Uani 1 1 d . . . . . H371 H 0.424524 0.526135 0.896381 0.129 Uiso 1 1 calc R U . . . C4A C 0.6805(4) 0.8549(5) 0.2838(3) 0.051(3) Uani 0.503 1 d DG U P G 1 C3A C 0.6759(4) 0.8281(6) 0.3212(3) 0.049(3) Uani 0.503 1 d G U P G 1 H3A H 0.672014 0.871419 0.340211 0.059 Uiso 0.503 1 calc R U P G 1 C2A C 0.6771(4) 0.7379(7) 0.3308(3) 0.062(4) Uani 0.503 1 d G U P G 1 H2A H 0.673902 0.719531 0.356330 0.074 Uiso 0.503 1 calc R U P G 1 C1A C 0.6828(4) 0.6745(5) 0.3030(4) 0.068(4) Uani 0.503 1 d G U P G 1 H1AA H 0.683559 0.612804 0.309542 0.082 Uiso 0.503 1 calc R U P G 1 C6A C 0.6874(4) 0.7013(6) 0.2656(3) 0.069(4) Uani 0.503 1 d DG U P G 1 H6A H 0.691328 0.657965 0.246636 0.083 Uiso 0.503 1 calc R U P G 1 C5A C 0.6863(4) 0.7915(7) 0.2561(3) 0.064(4) Uani 0.503 1 d DG U P G 1 C333 C 0.3438(7) 0.8750(14) 0.3368(6) 0.142(8) Uani 1 1 d . . . . . H333 H 0.339876 0.841816 0.312856 0.170 Uiso 1 1 calc R U . . . C332 C 0.3153(7) 0.8623(12) 0.3622(5) 0.140(8) Uani 1 1 d . . . . . H332 H 0.292244 0.821056 0.354781 0.168 Uiso 1 1 calc R U . . . C12A C 0.7110(6) 1.0089(9) 0.2917(5) 0.064(4) Uani 0.503 1 d D U P G 1 C7A C 0.6775(5) 0.9521(8) 0.2742(5) 0.057(3) Uani 0.503 1 d D U P G 1 C8A C 0.6407(6) 0.9880(9) 0.2500(5) 0.061(4) Uani 0.503 1 d D U P G 1 C9A C 0.6377(7) 1.0796(9) 0.2423(6) 0.082(5) Uani 0.503 1 d D U P G 1 H9A H 0.612957 1.103491 0.225052 0.098 Uiso 0.503 1 calc R U P G 1 C322 C 0.3963(6) 0.8003(15) 0.2167(6) 0.100(5) Uani 0.710(17) 1 d D . P D 1 H322 H 0.370935 0.805955 0.226999 0.120 Uiso 0.710(17) 1 calc R U P D 1 C323 C 0.3963(6) 0.7490(15) 0.1841(6) 0.100(5) Uani 0.710(17) 1 d D . P D 1 H323 H 0.370154 0.722562 0.170328 0.120 Uiso 0.710(17) 1 calc R U P D 1 C15A C 0.7834(7) 1.0243(17) 0.3303(7) 0.085(7) Uani 0.503 1 d D U P G 1 H15A H 0.798843 1.036077 0.309103 0.127 Uiso 0.503 1 calc . U P H 1 H15B H 0.802644 0.992965 0.352054 0.127 Uiso 0.503 1 calc . U P I 1 H15C H 0.774236 1.080988 0.340082 0.127 Uiso 0.503 1 calc . U P J 1 C10A C 0.6710(7) 1.1350(11) 0.2599(6) 0.087(5) Uani 0.503 1 d D U P G 1 H10A H 0.668269 1.197683 0.255942 0.105 Uiso 0.503 1 calc R U P G 1 C11A C 0.7084(7) 1.1002(10) 0.2833(6) 0.086(5) Uani 0.503 1 d D U P G 1 H11A H 0.732113 1.138251 0.293501 0.104 Uiso 0.503 1 calc R U P G 1 C13A C 0.6882(8) 0.8227(11) 0.2153(5) 0.081(5) Uani 0.503 1 d D U P G 1 H13A H 0.658451 0.834062 0.200186 0.097 Uiso 0.503 1 calc R U P G 1 H13B H 0.704247 0.879804 0.217283 0.097 Uiso 0.503 1 calc R U P G 1 I411 I 0.51187(15) 0.1613(4) 0.60512(16) 0.0827(13) Uani 0.4377 1 d D . P A 2 I412 I 0.4137(2) 0.0033(3) 0.65104(18) 0.0692(9) Uani 0.4377 1 d D . P A 2 Zn46 Zn 0.44454(19) 0.1513(5) 0.6313(2) 0.053(2) Uani 0.4377 1 d D . P A 2 I305 I 0.39916(17) 0.5070(3) 0.13856(16) 0.1174(17) Uani 0.4583 1 d D . P D 2 Zn33 Zn 0.4305(2) 0.6547(5) 0.12127(19) 0.104(5) Uani 0.4583 1 d D . P D 2 I306 I 0.50439(17) 0.6715(5) 0.10353(19) 0.1191(18) Uani 0.4583 1 d D . P D 2 I402 I 0.06213(11) 0.5363(3) -0.12650(17) 0.0848(10) Uani 0.4191 1 d D . P C 2 Zn41 Zn 0.0899(2) 0.6470(6) -0.1712(2) 0.063(3) Uani 0.4191 1 d D . P C 2 I401 I 0.1142(3) 0.6101(6) -0.2342(2) 0.1011(19) Uani 0.4191 1 d D . P C 2 I310 I 0.06153(16) 0.0175(3) 0.37587(17) 0.193(3) Uani 0.6166 1 d D . P F 2 Zn35 Zn 0.0960(3) 0.1293(5) 0.3362(2) 0.116(3) Uani 0.6166 1 d D . P F 2 I309 I 0.12814(16) 0.0977(4) 0.27774(18) 0.186(3) Uani 0.6166 1 d D . P F 2 I504 I 0.2915(4) 1.4887(8) -0.0233(4) 0.080 Uiso 0.0834(19) 1 d D U P E 2 Zn52 Zn 0.2656(7) 1.3873(12) -0.0802(6) 0.080 Uiso 0.0834(19) 1 d D U P E 2 I503 I 0.1950(4) 1.4065(9) -0.1207(3) 0.080 Uiso 0.0834(19) 1 d D U P E 2 I408 I 0.3155(4) 0.9690(4) 0.5015(3) 0.202(4) Uani 0.340(3) 1 d D . P B 2 Zn44 Zn 0.2845(5) 0.8898(6) 0.4370(4) 0.174(7) Uani 0.340(3) 1 d D . P B 2 I407 I 0.2105(4) 0.9335(5) 0.3961(4) 0.273(6) Uani 0.340(3) 1 d D . P B 2 I403 I 0.2136(4) 1.4461(5) -0.1036(4) 0.329(7) Uani 0.408(3) 1 d . U P E 3 I404 I 0.32943(11) 1.4664(2) 0.00741(11) 0.0767(8) Uani 0.408(3) 1 d . U P E 3 Zn42 Zn 0.29639(19) 1.4056(4) -0.06113(15) 0.0506(13) Uani 0.408(3) 1 d . . P E 3 I502 I 0.0538(6) 0.5383(12) -0.0964(6) 0.080 Uiso 0.0512 1 d . U P C 3 I501 I 0.1026(6) 0.5692(12) -0.2057(5) 0.080 Uiso 0.0512 1 d . U P C 3 Zn51 Zn 0.0796(13) 0.628(3) -0.1448(12) 0.080 Uiso 0.0512 1 d . U P C 3 I510 I 0.0907(12) 0.003(2) 0.3459(10) 0.080 Uiso 0.0273 1 d D U P F 3 I509 I 0.1277(14) 0.120(3) 0.2546(11) 0.080 Uiso 0.0273 1 d D U P F 3 Zn55 Zn 0.104(3) 0.153(3) 0.3175(16) 0.080 Uiso 0.0273 1 d D U P F 3 I512 I 0.4312(5) 0.0110(10) 0.6299(4) 0.080 Uiso 0.0721 1 d . U P A 3 Zn56 Zn 0.4328(17) 0.158(4) 0.6291(17) 0.080 Uiso 0.0721 1 d . U P A 3 I511 I 0.5225(11) 0.175(3) 0.6057(11) 0.080 Uiso 0.0721 1 d . U P A 3 C422 C 0.4206(17) 0.7553(19) 0.2354(10) 0.100(5) Uani 0.290(17) 1 d D . P D 2 H422 H 0.409784 0.733704 0.257251 0.120 Uiso 0.290(17) 1 calc R U P D 2 C423 C 0.4219(16) 0.701(2) 0.2042(9) 0.100(5) Uani 0.290(17) 1 d D . P D 2 H423 H 0.414072 0.639478 0.205019 0.120 Uiso 0.290(17) 1 calc R U P D 2 C3 C 0.171(2) 0.320(12) 0.414(8) 0.118(9) Uani 0.06(5) 1 d D . P F 2 H3 H 0.164098 0.374778 0.424941 0.142 Uiso 0.06(5) 1 calc R U P F 2 C0 C 0.141(3) 0.271(10) 0.388(8) 0.118(9) Uani 0.06(5) 1 d D . P F 2 H0 H 0.112771 0.295609 0.380619 0.142 Uiso 0.06(5) 1 calc R U P F 2 C14A C 0.5709(7) 0.961(2) 0.2098(10) 0.113(10) Uani 0.503 1 d D U P G 1 H14A H 0.577971 1.000243 0.189346 0.170 Uiso 0.503 1 calc . U P K 1 H14B H 0.554588 0.994663 0.226017 0.170 Uiso 0.503 1 calc . U P L 1 H14C H 0.553470 0.910746 0.197167 0.170 Uiso 0.503 1 calc . U P M 1 C808 C 0.1693(19) 0.738(4) 0.6632(9) 0.129(19) Uani 0.1896 1 d D U P . . H80A H 0.164194 0.677037 0.672120 0.155 Uiso 0.1896 1 calc R U P . . H80B H 0.184832 0.772199 0.686480 0.155 Uiso 0.1896 1 calc R U P . . C809 C 0.1974(16) 0.734(4) 0.6318(12) 0.129(19) Uani 0.1896 1 d D U P . . H80C H 0.204622 0.794745 0.624631 0.155 Uiso 0.1896 1 calc R U P . . H80D H 0.224756 0.702034 0.643042 0.155 Uiso 0.1896 1 calc R U P . . C810 C 0.1735(19) 0.684(3) 0.5946(12) 0.119(19) Uani 0.1896 1 d D U P . . H81A H 0.191156 0.685826 0.574207 0.142 Uiso 0.1896 1 calc R U P . . H81B H 0.169472 0.620825 0.601242 0.142 Uiso 0.1896 1 calc R U P . . C811 C 0.1291(19) 0.727(4) 0.5779(9) 0.127(19) Uani 0.1896 1 d D U P . . H81C H 0.113657 0.690278 0.555356 0.152 Uiso 0.1896 1 calc R U P . . H81D H 0.133336 0.787080 0.567887 0.152 Uiso 0.1896 1 calc R U P . . C812 C 0.1014(16) 0.733(4) 0.6094(13) 0.131(19) Uani 0.1896 1 d D U P . . H81E H 0.074058 0.764151 0.598181 0.157 Uiso 0.1896 1 calc R U P . . H81F H 0.094242 0.672005 0.617199 0.157 Uiso 0.1896 1 calc R U P . . C807 C 0.1257(19) 0.784(4) 0.6462(14) 0.13(2) Uani 0.1896 1 d D U P . . H80E H 0.107883 0.784506 0.666570 0.161 Uiso 0.1896 1 calc R U P . . H80F H 0.130650 0.845997 0.638979 0.161 Uiso 0.1896 1 calc R U P . . C805 C 0.4080(14) 0.847(4) 0.4704(10) 0.131(18) Uani 0.218 1 d D U P . . H80G H 0.377000 0.861631 0.466959 0.157 Uiso 0.218 1 calc R U P . . H80H H 0.413446 0.829171 0.444299 0.157 Uiso 0.218 1 calc R U P . . C804 C 0.4353(17) 0.929(4) 0.4855(12) 0.137(18) Uani 0.218 1 d D U P . . H80I H 0.466124 0.916568 0.486363 0.164 Uiso 0.218 1 calc R U P . . H80J H 0.426450 0.979771 0.467008 0.164 Uiso 0.218 1 calc R U P . . C803 C 0.430(2) 0.956(3) 0.5270(13) 0.146(19) Uani 0.218 1 d D U P . . H80K H 0.399720 0.977047 0.525453 0.175 Uiso 0.218 1 calc R U P . . H80L H 0.449416 1.006561 0.536813 0.175 Uiso 0.218 1 calc R U P . . C802 C 0.4394(18) 0.878(4) 0.5562(10) 0.140(19) Uani 0.218 1 d D U P . . H80M H 0.470546 0.863078 0.560764 0.168 Uiso 0.218 1 calc R U P . . H80N H 0.432973 0.896126 0.581914 0.168 Uiso 0.218 1 calc R U P . . C801 C 0.4126(17) 0.795(4) 0.5407(13) 0.142(18) Uani 0.218 1 d D U P . . H80O H 0.381631 0.807691 0.539392 0.170 Uiso 0.218 1 calc R U P . . H80P H 0.421227 0.744855 0.559281 0.170 Uiso 0.218 1 calc R U P . . C806 C 0.4190(15) 0.768(3) 0.4994(14) 0.134(18) Uani 0.218 1 d D U P . . H80Q H 0.449338 0.749826 0.501082 0.161 Uiso 0.218 1 calc R U P . . H80R H 0.400118 0.716855 0.489505 0.161 Uiso 0.218 1 calc R U P . . C4B C 0.2356(12) 0.7576(16) 0.2587(10) 0.080 Uiso 0.163 1 d DG U P N -1 C5B C 0.2594(12) 0.7450(17) 0.2297(10) 0.080 Uiso 0.163 1 d DG U P N -1 C6B C 0.2782(14) 0.818(2) 0.2149(11) 0.080 Uiso 0.163 1 d DG U P N -1 H6B H 0.294535 0.808953 0.195056 0.096 Uiso 0.163 1 calc R U P N -1 C1B C 0.2732(17) 0.9030(19) 0.2290(14) 0.080 Uiso 0.163 1 d G U P N -1 H1B H 0.286050 0.952630 0.218880 0.096 Uiso 0.163 1 calc R U P N -1 C2B C 0.2494(17) 0.9156(16) 0.2580(14) 0.080 Uiso 0.163 1 d G U P N -1 H2B H 0.245906 0.973979 0.267684 0.096 Uiso 0.163 1 calc R U P N -1 C3B C 0.2305(14) 0.8430(18) 0.2729(11) 0.080 Uiso 0.163 1 d DG U P N -1 H3B H 0.214246 0.851652 0.292665 0.096 Uiso 0.163 1 calc R U P N -1 C7B C 0.2205(8) 0.6771(16) 0.2772(8) 0.080 Uiso 0.163 1 d DG U P N -1 C12B C 0.1821(8) 0.637(2) 0.2579(9) 0.080 Uiso 0.163 1 d DG U P N -1 C11B C 0.1724(10) 0.551(2) 0.2676(11) 0.080 Uiso 0.163 1 d DG U P N -1 H11B H 0.146140 0.523647 0.254375 0.096 Uiso 0.163 1 calc R U P N -1 C10B C 0.2010(12) 0.5040(18) 0.2966(12) 0.080 Uiso 0.163 1 d G U P N -1 H10B H 0.194274 0.444868 0.303208 0.096 Uiso 0.163 1 calc R U P N -1 C9B C 0.2393(11) 0.544(2) 0.3159(11) 0.080 Uiso 0.163 1 d DG U P N -1 H9B H 0.258852 0.511769 0.335716 0.096 Uiso 0.163 1 calc R U P N -1 C8B C 0.2491(8) 0.6303(19) 0.3062(8) 0.080 Uiso 0.163 1 d DG U P N -1 O3B O 0.1555(11) 0.681(2) 0.2269(11) 0.080 Uiso 0.163 1 d D U P N -1 O2B O 0.2859(10) 0.670(2) 0.3249(11) 0.080 Uiso 0.163 1 d D U P N -1 C15B C 0.1177(15) 0.633(4) 0.2071(17) 0.080 Uiso 0.163 1 d D U P N -1 H15D H 0.118297 0.572064 0.217946 0.120 Uiso 0.163 1 calc . U P O -1 H15E H 0.117278 0.629392 0.178700 0.120 Uiso 0.163 1 calc . U P P -1 H15F H 0.091710 0.663623 0.211134 0.120 Uiso 0.163 1 calc . U P Q -1 C14B C 0.3188(15) 0.618(4) 0.3494(19) 0.080 Uiso 0.163 1 d D U P N -1 H14D H 0.346835 0.647154 0.351279 0.120 Uiso 0.163 1 calc . U P R -1 H14E H 0.319508 0.558429 0.337807 0.120 Uiso 0.163 1 calc . U P S -1 H14F H 0.312540 0.612603 0.375859 0.120 Uiso 0.163 1 calc . U P T -1 O1B O 0.2931(15) 0.637(3) 0.1927(14) 0.080 Uiso 0.163 1 d D U P N -1 H1BA H 0.314812 0.611685 0.206567 0.120 Uiso 0.163 1 calc R U P N -1 C13B C 0.2618(17) 0.650(2) 0.2155(16) 0.080 Uiso 0.163 1 d D U P N -1 H13C H 0.268224 0.610166 0.238704 0.096 Uiso 0.163 1 calc R U P N -1 H13D H 0.233214 0.633296 0.199437 0.096 Uiso 0.163 1 calc R U P N -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I312 0.132(4) 0.0529(17) 0.111(3) 0.0196(14) -0.036(2) 0.0100(19) I308 0.0910(9) 0.0438(6) 0.0954(10) -0.0133(6) 0.0352(7) -0.0142(6) I301 0.078(4) 0.086(2) 0.173(4) -0.051(2) -0.005(3) -0.005(2) I311 0.169(5) 0.176(6) 0.143(5) -0.020(4) 0.002(3) 0.082(4) I405 0.301(6) 0.0454(17) 0.141(3) 0.0222(15) -0.157(3) -0.024(2) I302 0.201(4) 0.0522(19) 0.230(5) 0.038(2) -0.136(4) -0.0205(19) I307 0.0897(9) 0.0474(8) 0.1341(13) 0.0139(8) -0.0084(9) 0.0008(7) I304 0.567(13) 0.087(3) 0.196(5) -0.090(3) 0.226(7) -0.148(5) I303 0.0846(11) 0.0264(7) 0.1238(15) -0.0067(8) 0.0252(10) 0.0049(7) I409 0.0595(15) 0.0677(17) 0.099(2) -0.0310(16) -0.0091(15) 0.0083(12) I406 0.191(4) 0.260(6) 0.077(2) -0.015(3) -0.028(2) 0.161(4) I410 0.0822(19) 0.0297(12) 0.1053(18) 0.0010(11) -0.0177(14) 0.0011(11) Zn36 0.129(8) 0.057(4) 0.096(6) -0.028(4) -0.043(5) 0.023(4) Zn31 0.094(5) 0.046(4) 0.131(7) -0.017(4) -0.076(4) 0.009(3) Zn43 0.123(6) 0.043(4) 0.079(5) -0.007(3) 0.005(3) 0.024(3) Zn45 0.046(3) 0.019(2) 0.093(4) -0.013(2) -0.023(2) 0.009(2) Zn34 0.0730(14) 0.0418(16) 0.0852(17) 0.0010(12) 0.0178(13) -0.0105(11) Zn32 0.297(14) 0.023(3) 0.226(10) -0.005(4) 0.154(9) 0.010(5) N304 0.074(5) 0.027(3) 0.062(5) -0.010(3) -0.018(4) -0.003(3) N302 0.056(4) 0.027(3) 0.073(5) -0.008(3) -0.018(4) 0.002(3) N316 0.060(5) 0.046(4) 0.086(6) -0.021(4) -0.021(4) 0.001(4) N303 0.069(5) 0.031(4) 0.063(5) -0.012(3) -0.014(4) 0.005(3) N322 0.099(7) 0.039(4) 0.073(6) -0.006(4) -0.010(5) -0.003(4) N309 0.069(5) 0.048(4) 0.065(5) -0.007(4) -0.005(4) -0.003(4) N321 0.079(6) 0.037(4) 0.064(5) -0.006(4) -0.014(4) -0.002(4) N310 0.067(5) 0.061(5) 0.058(5) -0.005(4) -0.004(4) -0.010(4) N314 0.066(5) 0.034(4) 0.080(6) -0.010(4) -0.016(4) -0.002(3) N311 0.062(5) 0.045(4) 0.091(7) 0.001(4) -0.019(5) 0.005(4) N315 0.074(6) 0.040(4) 0.079(6) -0.008(4) -0.010(4) -0.004(4) N318 0.085(6) 0.051(5) 0.078(6) -0.019(4) -0.016(5) 0.000(4) N320 0.101(7) 0.049(5) 0.059(5) 0.002(4) -0.005(5) -0.002(5) N301 0.071(6) 0.039(4) 0.116(8) -0.015(5) -0.048(5) 0.012(4) N319 0.084(6) 0.066(6) 0.063(5) -0.012(4) 0.009(5) -0.006(5) N313 0.097(7) 0.049(5) 0.092(7) -0.001(5) 0.004(6) -0.006(5) N305 0.133(9) 0.043(5) 0.075(6) -0.005(5) 0.012(6) -0.006(5) N308 0.091(7) 0.054(5) 0.066(5) -0.014(4) 0.009(5) -0.018(5) N306 0.094(7) 0.044(5) 0.074(6) -0.014(4) -0.030(5) 0.015(4) N307 0.090(7) 0.060(5) 0.065(5) -0.010(4) -0.022(5) -0.002(5) C357 0.087(7) 0.038(5) 0.058(6) -0.001(4) -0.007(5) -0.012(5) C325 0.063(6) 0.041(5) 0.064(6) -0.003(4) -0.012(5) -0.008(4) C307 0.078(6) 0.027(4) 0.059(5) -0.006(4) -0.009(5) 0.006(4) C327 0.056(5) 0.054(5) 0.066(6) -0.015(5) -0.011(5) -0.008(4) C361 0.080(7) 0.045(5) 0.060(6) 0.003(5) -0.007(5) 0.011(5) N323 0.081(7) 0.058(6) 0.101(8) -0.007(6) -0.019(6) 0.004(5) C306 0.055(5) 0.035(4) 0.065(6) -0.008(4) -0.011(4) 0.003(4) C309 0.075(6) 0.027(4) 0.064(6) -0.009(4) 0.000(5) -0.003(4) N317 0.087(7) 0.042(5) 0.116(8) -0.011(5) -0.043(6) 0.006(4) C303 0.063(6) 0.030(4) 0.076(6) -0.014(4) -0.024(5) -0.001(4) C308 0.067(6) 0.029(4) 0.067(6) -0.005(4) -0.002(5) 0.006(4) C316 0.068(6) 0.041(5) 0.062(6) -0.005(4) -0.021(5) 0.010(4) C360 0.076(7) 0.053(5) 0.050(5) 0.006(4) -0.011(5) 0.001(5) C324 0.080(7) 0.046(5) 0.059(6) 0.003(4) -0.002(5) -0.013(5) C328 0.068(6) 0.043(5) 0.079(7) -0.003(5) -0.005(5) -0.003(5) N324 0.176(13) 0.052(6) 0.092(8) 0.007(6) 0.050(8) 0.027(7) C321 0.078(8) 0.045(6) 0.056(6) -0.012(4) -0.001(5) -0.007(5) N312 0.115(9) 0.069(6) 0.086(7) -0.007(5) 0.012(6) -0.035(6) C363 0.071(7) 0.038(5) 0.092(8) -0.004(5) -0.024(6) 0.002(5) C344 0.060(6) 0.052(6) 0.075(7) -0.018(5) -0.016(5) 0.007(4) C339 0.066(6) 0.053(6) 0.081(7) -0.015(5) -0.002(5) -0.006(5) C343 0.085(7) 0.036(5) 0.072(6) -0.013(4) -0.010(5) 0.000(5) C352 0.072(7) 0.044(5) 0.082(7) -0.014(5) -0.018(5) 0.002(5) C326 0.091(8) 0.062(6) 0.058(6) -0.007(5) -0.003(5) -0.022(6) C304 0.063(6) 0.046(5) 0.094(8) 0.001(5) -0.032(6) 0.003(4) C345 0.076(7) 0.045(5) 0.088(8) -0.016(5) -0.027(6) -0.003(5) C362 0.094(8) 0.051(6) 0.064(6) 0.009(5) 0.004(6) 0.016(6) C342 0.091(8) 0.034(5) 0.080(7) -0.011(5) 0.003(6) 0.003(5) C349 0.081(8) 0.050(6) 0.091(8) -0.001(5) -0.015(6) -0.002(5) C370 0.091(8) 0.046(5) 0.081(8) 0.001(5) 0.006(6) 0.006(5) C315 0.094(8) 0.037(5) 0.069(6) -0.002(4) -0.018(6) 0.005(5) C314 0.102(9) 0.042(5) 0.067(6) -0.008(5) -0.020(6) 0.000(5) C356 0.083(8) 0.072(7) 0.069(7) -0.019(6) 0.001(6) -0.024(6) C329 0.077(7) 0.056(6) 0.078(7) 0.009(5) -0.004(6) 0.012(5) C364 0.103(9) 0.056(6) 0.070(7) -0.006(5) -0.021(7) -0.004(6) C310 0.099(8) 0.037(5) 0.077(7) -0.004(5) -0.023(6) 0.007(5) C311 0.121(11) 0.039(5) 0.092(9) 0.009(6) -0.006(8) 0.020(6) C350 0.095(9) 0.040(5) 0.126(11) -0.020(6) -0.052(8) -0.003(5) C334 0.090(8) 0.063(7) 0.070(7) -0.005(5) 0.006(6) -0.014(6) C305 0.078(7) 0.037(5) 0.116(10) -0.001(5) -0.030(7) -0.001(5) C313 0.110(9) 0.038(5) 0.074(7) -0.008(5) -0.013(6) -0.014(5) C354 0.081(8) 0.051(6) 0.097(9) -0.018(6) -0.011(6) -0.005(5) C312 0.134(11) 0.043(5) 0.064(7) -0.013(5) -0.006(7) -0.012(6) C302 0.093(8) 0.042(5) 0.106(9) 0.001(6) -0.033(7) -0.001(5) C317 0.114(10) 0.034(5) 0.106(9) 0.001(5) -0.053(8) -0.007(5) C351 0.093(9) 0.050(6) 0.111(10) -0.014(6) -0.046(8) -0.006(6) O3A 0.104(9) 0.055(7) 0.054(7) -0.013(5) 0.014(6) -0.040(6) C331 0.094(9) 0.063(7) 0.097(9) -0.027(6) 0.018(7) -0.026(6) C301 0.089(8) 0.038(5) 0.123(10) -0.004(6) -0.044(7) -0.003(5) C353 0.092(8) 0.049(6) 0.087(8) -0.012(5) -0.022(7) -0.005(6) C355 0.094(9) 0.073(7) 0.074(7) -0.013(6) 0.012(6) -0.026(7) C320 0.077(8) 0.083(9) 0.099(9) -0.039(7) -0.013(7) -0.003(7) C358 0.087(8) 0.066(7) 0.099(9) -0.022(7) 0.019(7) -0.016(6) C341 0.085(8) 0.055(6) 0.101(9) -0.027(6) 0.000(7) -0.022(6) C340 0.105(10) 0.046(6) 0.097(9) -0.014(6) -0.012(7) -0.010(6) C337 0.140(13) 0.052(7) 0.096(10) -0.002(6) -0.009(9) 0.003(7) O2A 0.069(7) 0.050(6) 0.097(10) 0.016(7) 0.020(6) 0.016(5) C348 0.080(8) 0.049(6) 0.116(10) 0.001(6) -0.026(7) -0.016(5) C359 0.082(8) 0.069(8) 0.108(10) -0.027(7) -0.018(8) -0.008(6) C330 0.092(9) 0.080(9) 0.104(10) -0.038(8) 0.006(8) -0.023(7) C369 0.144(14) 0.092(10) 0.099(10) -0.038(8) 0.049(10) -0.034(10) C365 0.097(9) 0.051(6) 0.106(10) 0.008(7) -0.020(7) -0.007(6) C318 0.116(11) 0.046(6) 0.124(11) -0.006(6) -0.067(9) 0.007(6) C335 0.108(11) 0.086(9) 0.124(12) -0.033(9) 0.034(9) -0.041(8) C338 0.119(11) 0.046(6) 0.097(9) -0.002(6) -0.020(8) 0.001(6) C319 0.098(10) 0.095(10) 0.093(9) -0.027(8) 0.006(8) 0.008(8) C346 0.122(10) 0.043(4) 0.141(15) 0.003(5) -0.080(11) -0.003(5) C366 0.137(15) 0.066(9) 0.160(17) -0.051(10) 0.000(13) -0.027(9) C347 0.122(10) 0.043(4) 0.141(15) 0.003(5) -0.080(11) -0.003(5) O1A 0.055(8) 0.076(9) 0.089(9) -0.037(8) -0.001(7) -0.007(7) C336 0.157(16) 0.111(12) 0.105(11) -0.040(10) 0.068(12) -0.041(11) C372 0.124(13) 0.090(10) 0.110(12) -0.022(9) 0.029(10) -0.023(9) C368 0.157(16) 0.079(9) 0.122(13) -0.032(9) 0.049(12) -0.034(10) C367 0.130(13) 0.094(11) 0.126(13) -0.045(10) 0.040(11) -0.032(10) C371 0.127(13) 0.108(12) 0.095(10) -0.026(9) 0.042(10) -0.008(10) C4A 0.050(8) 0.027(5) 0.073(7) -0.001(5) 0.008(7) 0.003(5) C3A 0.035(7) 0.037(6) 0.065(7) 0.005(6) -0.011(6) -0.003(6) C2A 0.045(9) 0.045(7) 0.084(10) 0.015(6) -0.014(8) 0.002(7) C1A 0.049(9) 0.037(7) 0.103(10) 0.006(6) -0.020(8) 0.009(7) C6A 0.056(10) 0.039(6) 0.102(10) -0.014(7) -0.009(9) 0.003(7) C5A 0.061(10) 0.041(6) 0.085(8) -0.012(6) 0.008(8) 0.010(7) C333 0.175(19) 0.152(17) 0.113(13) -0.053(12) 0.064(13) -0.089(15) C332 0.20(2) 0.118(13) 0.118(13) -0.051(11) 0.074(14) -0.096(14) C12A 0.119(9) 0.034(6) 0.043(8) -0.021(6) 0.028(6) -0.020(6) C7A 0.088(8) 0.027(5) 0.059(9) -0.004(5) 0.023(6) -0.003(5) C8A 0.090(8) 0.030(6) 0.072(10) 0.006(6) 0.035(7) 0.018(5) C9A 0.143(15) 0.032(6) 0.083(13) 0.010(7) 0.051(10) 0.020(7) C322 0.083(9) 0.112(12) 0.101(10) -0.057(9) 0.009(7) -0.038(8) C323 0.083(9) 0.112(12) 0.101(10) -0.057(9) 0.009(7) -0.038(8) C15A 0.109(13) 0.085(15) 0.069(13) -0.034(11) 0.041(10) -0.056(12) C10A 0.171(16) 0.033(8) 0.074(12) -0.005(7) 0.062(10) 0.004(7) C11A 0.164(15) 0.033(7) 0.072(12) -0.018(7) 0.047(10) -0.019(8) C13A 0.103(16) 0.057(10) 0.079(9) -0.021(7) 0.010(10) 0.002(10) I411 0.066(2) 0.110(3) 0.0746(18) 0.0116(18) 0.0201(18) 0.026(2) I412 0.0789(15) 0.0321(12) 0.0745(19) 0.0047(13) -0.0337(15) 0.0157(10) Zn46 0.053(4) 0.049(4) 0.051(4) -0.007(3) 0.000(3) 0.007(3) I305 0.157(3) 0.0485(19) 0.126(3) 0.0107(18) -0.016(3) 0.0254(18) Zn33 0.139(8) 0.071(7) 0.061(4) -0.018(4) -0.072(4) 0.044(5) I306 0.112(3) 0.150(3) 0.100(4) 0.019(3) 0.033(2) 0.049(2) I402 0.0672(14) 0.0303(12) 0.142(3) 0.0287(13) -0.0105(16) -0.0019(9) Zn41 0.042(3) 0.030(4) 0.108(7) -0.010(3) -0.005(4) 0.001(2) I401 0.045(2) 0.090(2) 0.146(3) -0.080(2) -0.0292(16) 0.0072(15) I310 0.141(3) 0.070(2) 0.326(7) 0.067(3) -0.041(4) -0.0020(17) Zn35 0.094(5) 0.050(3) 0.166(6) -0.015(3) -0.058(4) 0.012(3) I309 0.158(4) 0.143(3) 0.205(5) -0.090(3) -0.083(3) 0.040(3) I408 0.377(12) 0.072(3) 0.209(7) -0.067(4) 0.181(8) -0.090(5) Zn44 0.299(19) 0.038(4) 0.222(14) -0.007(6) 0.140(14) -0.002(8) I407 0.340(13) 0.106(5) 0.442(16) 0.073(7) 0.242(12) 0.098(6) I403 0.368(11) 0.101(4) 0.635(16) 0.182(6) 0.369(11) 0.140(5) I404 0.1227(19) 0.0486(15) 0.0631(13) -0.0315(11) 0.0294(13) -0.0378(12) Zn42 0.076(3) 0.026(3) 0.051(2) -0.0090(17) 0.0163(19) -0.0145(19) C422 0.083(9) 0.112(12) 0.101(10) -0.057(9) 0.009(7) -0.038(8) C423 0.083(9) 0.112(12) 0.101(10) -0.057(9) 0.009(7) -0.038(8) C3 0.122(10) 0.043(4) 0.141(15) 0.003(5) -0.080(11) -0.003(5) C0 0.122(10) 0.043(4) 0.141(15) 0.003(5) -0.080(11) -0.003(5) C14A 0.067(11) 0.091(18) 0.18(3) 0.046(18) 0.018(12) 0.024(12) C808 0.24(5) 0.11(3) 0.07(2) -0.04(2) 0.09(3) -0.10(3) C809 0.25(5) 0.10(3) 0.06(2) -0.04(2) 0.09(3) -0.10(3) C810 0.25(5) 0.07(3) 0.06(2) -0.03(2) 0.09(3) -0.09(3) C811 0.26(5) 0.08(3) 0.07(2) -0.03(2) 0.08(3) -0.08(3) C812 0.25(5) 0.10(3) 0.07(2) -0.03(2) 0.08(3) -0.09(3) C807 0.24(5) 0.11(3) 0.08(2) -0.05(2) 0.09(3) -0.10(3) C805 0.03(2) 0.25(5) 0.10(2) -0.08(3) 0.00(2) 0.00(2) C804 0.07(2) 0.26(5) 0.08(2) -0.08(3) 0.01(2) -0.02(3) C803 0.10(3) 0.26(5) 0.08(2) -0.08(3) 0.01(2) 0.00(3) C802 0.09(3) 0.25(5) 0.08(2) -0.08(3) 0.02(2) 0.01(3) C801 0.06(2) 0.26(5) 0.10(2) -0.07(3) 0.00(2) 0.01(3) C806 0.04(2) 0.25(5) 0.11(3) -0.08(3) 0.00(2) -0.01(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.0343 -1 0 0 0.0267 -2 1 0 0.0686 1 1 0 0.0825 0 -1 -2 0.0390 0 0 -1 0.0760 0 0 1 0.0399 0 1 -1 0.0741 0 1 0 0.0837 0 -1 2 0.0472 -1 -2 2 0.0399 -1 0 1 0.0437 1 0 2 0.0418 -1 0 -2 0.0646 -1 2 -2 0.0663 -1 -1 1 0.0401 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I311 Zn36 I312 128.8(5) . . ? N318 Zn36 I312 100.4(5) . . ? N318 Zn36 I311 107.3(6) . . ? N318 Zn36 N319 102.9(6) . . ? N319 Zn36 I312 106.2(5) . . ? N319 Zn36 I311 108.3(5) . . ? I301 Zn31 I302 123.5(4) . . ? N311 Zn31 I301 112.2(5) 4_575 . ? N311 Zn31 I302 107.8(5) 4_575 . ? N301 Zn31 I301 103.2(5) . . ? N301 Zn31 I302 108.8(5) . . ? N301 Zn31 N311 98.0(5) . 4_575 ? I406 Zn43 I405 124.9(3) . . ? N306 Zn43 I405 105.7(4) . . ? N306 Zn43 I406 104.0(4) . . ? N307 Zn43 I405 107.6(4) . . ? N307 Zn43 I406 109.8(4) . . ? N307 Zn43 N306 102.4(4) . . ? I409 Zn45 I410 126.7(4) . . ? N323 Zn45 I409 109.3(5) 4_565 . ? N323 Zn45 I410 103.8(5) 4_565 . ? N317 Zn45 I409 106.9(6) . . ? N317 Zn45 I410 111.4(5) . . ? N317 Zn45 N323 93.7(5) . 4_565 ? I307 Zn34 I308 121.75(18) . . ? N313 Zn34 I308 110.0(3) . . ? N313 Zn34 I307 107.0(3) . . ? N313 Zn34 N312 101.9(5) . . ? N312 Zn34 I308 105.4(3) . . ? N312 Zn34 I307 109.1(4) . . ? I303 Zn32 I304 116.8(4) . . ? N305 Zn32 I304 108.2(6) . . ? N305 Zn32 I303 115.5(6) . . ? N305 Zn32 N324 102.1(6) . 1_564 ? N324 Zn32 I304 103.9(6) 1_564 . ? N324 Zn32 I303 108.7(6) 1_564 . ? C308 N304 C307 114.6(8) . . ? C306 N302 C308 114.9(8) . . ? C343 N316 C344 114.7(9) . . ? C306 N303 C307 114.0(8) . . ? C361 N322 C362 115.5(10) . . ? C325 N309 C324 113.6(10) . . ? C360 N321 C361 113.1(10) . . ? C325 N310 C326 114.4(9) . . ? C344 N314 C342 115.4(8) . . ? Zn31 N311 Zn51 29.1(10) 4_676 4_676 ? C329 N311 Zn31 121.1(9) . 4_676 ? C329 N311 Zn41 123.1(9) . 4_676 ? C329 N311 Zn51 150.3(13) . 4_676 ? C330 N311 Zn31 120.0(8) . 4_676 ? C330 N311 C329 118.7(10) . . ? C330 N311 Zn41 117.8(8) . 4_676 ? C330 N311 Zn51 90.9(12) . 4_676 ? C343 N315 C342 113.6(9) . . ? C350 N318 Zn36 118.2(8) . . ? C350 N318 C354 117.6(10) . . ? C350 N318 Zn46 120.8(8) . . ? C350 N318 Zn56 124(2) . . ? C354 N318 Zn36 123.6(8) . . ? C354 N318 Zn46 121.2(8) . . ? C354 N318 Zn56 118(2) . . ? C360 N320 C362 115.3(10) . . ? C305 N301 Zn31 119.3(7) . . ? C305 N301 C301 119.1(9) . . ? C305 N301 Zn41 120.3(8) . . ? C305 N301 Zn51 101.2(13) . . ? C301 N301 Zn31 121.1(8) . . ? C301 N301 Zn41 120.5(8) . . ? C301 N301 Zn51 136.2(12) . . ? C355 N319 Zn36 121.4(9) . . ? C355 N319 C359 117.7(10) . . ? C355 N319 Zn46 124.5(9) . . ? C355 N319 Zn56 129.6(19) . . ? C359 N319 Zn36 120.8(8) . . ? C359 N319 Zn46 117.7(8) . . ? C359 N319 Zn56 112.4(19) . . ? C341 N313 Zn34 126.3(8) . . ? C341 N313 C337 116.6(10) . . ? C341 N313 Zn44 113.1(9) . . ? C337 N313 Zn34 117.1(9) . . ? C337 N313 Zn44 130.1(10) . . ? C311 N305 Zn32 117.4(9) . . ? C311 N305 Zn52 95.1(9) . . ? C311 N305 Zn42 122.5(8) . . ? C312 N305 Zn32 123.6(9) . . ? C312 N305 C311 119.0(10) . . ? C312 N305 Zn52 144.6(10) . . ? C312 N305 Zn42 118.4(8) . . ? C324 N308 C326 116.0(9) . . ? C314 N306 Zn43 122.3(8) . . ? C314 N306 Zn33 122.2(8) . . ? C318 N306 Zn43 119.2(8) . . ? C318 N306 C314 118.3(9) . . ? C318 N306 Zn33 119.1(8) . . ? C319 N307 Zn43 123.7(10) . . ? C319 N307 C323 118.4(11) . . ? C319 N307 Zn33 123.6(10) . . ? C319 N307 C423 104.5(18) . . ? C323 N307 Zn43 116.9(8) . . ? C423 N307 Zn33 119.2(12) . . ? C356 C357 C360 123.1(10) . . ? C356 C357 C358 117.4(10) . . ? C358 C357 C360 119.3(11) . . ? N309 C325 C327 114.8(10) . . ? N310 C325 N309 126.3(9) . . ? N310 C325 C327 118.9(9) . . ? N304 C307 C309 116.1(8) . . ? N303 C307 N304 125.8(8) . . ? N303 C307 C309 118.0(8) . . ? C328 C327 C325 123.6(9) . . ? C328 C327 C331 117.3(10) . . ? C331 C327 C325 119.1(11) . . ? N322 C361 N321 125.6(10) . . ? N322 C361 C363 118.2(10) . . ? N321 C361 C363 116.2(11) . . ? C365 N323 Zn45 122.8(12) . 4_666 ? C365 N323 C366 117.5(13) . . ? C365 N323 Zn35 130.6(13) . 4_666 ? C365 N323 Zn55 105.5(16) . 4_666 ? C366 N323 Zn45 119.4(10) . 4_666 ? C366 N323 Zn35 111.5(10) . 4_666 ? C366 N323 Zn55 136.1(16) . 4_666 ? N302 C306 N303 126.3(8) . . ? N302 C306 C303 116.3(8) . . ? N303 C306 C303 117.3(8) . . ? C310 C309 C307 121.5(8) . . ? C313 C309 C307 121.3(9) . . ? C313 C309 C310 117.2(9) . . ? C348 N317 Zn45 121.3(8) . . ? C348 N317 Zn35 124.1(8) . . ? C348 N317 Zn55 137.1(15) . . ? C347 N317 Zn45 121.3(10) . . ? C347 N317 C348 116.6(10) . . ? C0 N317 C348 103(9) . . ? C0 N317 Zn35 119.4(17) . . ? C304 C303 C306 120.2(8) . . ? C304 C303 C302 119.5(9) . . ? C302 C303 C306 120.3(9) . . ? N304 C308 N302 124.3(8) . . ? N304 C308 C316 118.4(8) . . ? N302 C308 C316 117.2(8) . . ? C315 C316 C308 120.9(9) . . ? C315 C316 C317 118.4(9) . . ? C317 C316 C308 120.7(9) . . ? N321 C360 C357 115.5(10) . . ? N320 C360 N321 126.0(10) . . ? N320 C360 C357 118.5(10) . . ? N309 C324 C321 116.1(10) . . ? N308 C324 N309 124.6(10) . . ? N308 C324 C321 119.2(9) . . ? C327 C328 H328 118.4 . . ? C329 C328 C327 123.2(11) . . ? C329 C328 H328 118.4 . . ? C372 N324 Zn32 126.6(11) . 1_546 ? C372 N324 Zn42 121.1(11) . 1_546 ? C368 N324 Zn32 116.8(13) . 1_546 ? C368 N324 C372 116.5(15) . . ? C368 N324 Zn42 122.4(13) . 1_546 ? C320 C321 C324 123.3(10) . . ? C320 C321 C322 116.7(11) . . ? C320 C321 C422 103.2(19) . . ? C322 C321 C324 119.5(12) . . ? C422 C321 C324 120.9(14) . . ? C336 N312 Zn34 123.5(9) . . ? C336 N312 Zn44 112.0(10) . . ? C332 N312 Zn34 117.9(11) . . ? C332 N312 C336 118.6(14) . . ? C332 N312 Zn44 129.0(11) . . ? C364 C363 C361 121.4(11) . . ? C367 C363 C361 119.3(14) . . ? C367 C363 C364 119.3(12) . . ? N316 C344 C352 115.3(9) . . ? N314 C344 N316 125.2(9) . . ? N314 C344 C352 119.5(9) . . ? C340 C339 C342 121.8(11) . . ? C338 C339 C342 120.6(10) . . ? C338 C339 C340 117.6(11) . . ? N316 C343 N315 126.2(9) . . ? N316 C343 C345 117.9(9) . . ? N315 C343 C345 115.8(9) . . ? C351 C352 C344 119.8(10) . . ? C353 C352 C344 123.5(10) . . ? C353 C352 C351 116.6(10) . . ? N310 C326 C334 118.8(10) . . ? N308 C326 N310 125.2(11) . . ? N308 C326 C334 116.0(10) . . ? C303 C304 H304 120.3 . . ? C303 C304 C305 119.3(9) . . ? C305 C304 H304 120.3 . . ? C349 C345 C343 123.6(10) . . ? C349 C345 C346 117.9(10) . . ? C349 C345 C3 104(10) . . ? C346 C345 C343 118.3(10) . . ? C3 C345 C343 120.2(19) . . ? N322 C362 N320 124.3(12) . . ? N322 C362 C370 118.1(10) . . ? N320 C362 C370 117.5(11) . . ? N314 C342 N315 124.7(9) . . ? N314 C342 C339 120.9(9) . . ? N315 C342 C339 114.3(10) . . ? C345 C349 H349 120.2 . . ? C345 C349 C348 119.5(11) . . ? C348 C349 H349 120.2 . . ? C369 C370 C362 120.5(12) . . ? C369 C370 C371 118.1(14) . . ? C371 C370 C362 121.4(13) . . ? C316 C315 H315 120.6 . . ? C316 C315 C314 118.8(10) . . ? C314 C315 H315 120.6 . . ? N306 C314 C315 123.1(10) . . ? N306 C314 H314 118.4 . . ? C315 C314 H314 118.4 . . ? C357 C356 H356 120.0 . . ? C357 C356 C355 120.1(11) . . ? C355 C356 H356 120.0 . . ? N311 C329 H329 120.1 . . ? C328 C329 N311 119.7(12) . . ? C328 C329 H329 120.1 . . ? C363 C364 H364 121.3 . . ? C363 C364 C365 117.5(12) . . ? C365 C364 H364 121.3 . . ? C309 C310 H310 120.5 . . ? C311 C310 C309 119.0(10) . . ? C311 C310 H310 120.5 . . ? N305 C311 C310 122.2(11) . . ? N305 C311 H311 118.9 . . ? C310 C311 H311 118.9 . . ? N318 C350 H350 118.2 . . ? N318 C350 C351 123.6(10) . . ? C351 C350 H350 118.2 . . ? C335 C334 C326 121.0(11) . . ? C333 C334 C326 122.9(12) . . ? C333 C334 C335 116.1(13) . . ? N301 C305 C304 120.4(10) . . ? N301 C305 H305 119.8 . . ? C304 C305 H305 119.8 . . ? C309 C313 H313 120.9 . . ? C309 C313 C312 118.1(11) . . ? C312 C313 H313 120.9 . . ? N318 C354 H354 118.9 . . ? N318 C354 C353 122.1(11) . . ? C353 C354 H354 118.9 . . ? N305 C312 C313 124.0(11) . . ? N305 C312 H312 118.0 . . ? C313 C312 H312 118.0 . . ? C303 C302 H302 120.6 . . ? C301 C302 C303 118.7(10) . . ? C301 C302 H302 120.6 . . ? C316 C317 H317 120.5 . . ? C316 C317 C318 119.1(10) . . ? C318 C317 H317 120.5 . . ? C352 C351 H351 120.8 . . ? C350 C351 C352 118.4(11) . . ? C350 C351 H351 120.8 . . ? C12A O3A C15A 118.8(17) . . ? C327 C331 H331 120.5 . . ? C327 C331 C330 118.9(13) . . ? C330 C331 H331 120.5 . . ? N301 C301 C302 122.8(11) . . ? N301 C301 H301 118.6 . . ? C302 C301 H301 118.6 . . ? C352 C353 H353 119.2 . . ? C354 C353 C352 121.6(11) . . ? C354 C353 H353 119.2 . . ? N319 C355 C356 123.3(12) . . ? N319 C355 H355 118.3 . . ? C356 C355 H355 118.3 . . ? C321 C320 H320 118.9 . . ? C321 C320 C319 122.2(13) . . ? C319 C320 H320 118.9 . . ? C357 C358 H358 120.9 . . ? C359 C358 C357 118.3(13) . . ? C359 C358 H358 120.9 . . ? N313 C341 H341 118.2 . . ? N313 C341 C340 123.6(11) . . ? C340 C341 H341 118.2 . . ? C339 C340 C341 118.7(12) . . ? C339 C340 H340 120.7 . . ? C341 C340 H340 120.7 . . ? N313 C337 H337 118.3 . . ? N313 C337 C338 123.5(13) . . ? C338 C337 H337 118.3 . . ? C8A O2A C14A 117.7(17) . . ? N317 C348 C349 123.4(11) . . ? N317 C348 H348 118.3 . . ? C349 C348 H348 118.3 . . ? N319 C359 C358 122.0(12) . . ? N319 C359 H359 119.0 . . ? C358 C359 H359 119.0 . . ? N311 C330 C331 122.1(12) . . ? N311 C330 H330 119.0 . . ? C331 C330 H330 119.0 . . ? C370 C369 H369 120.6 . . ? C370 C369 C368 118.8(14) . . ? C368 C369 H369 120.6 . . ? N323 C365 C364 125.0(16) . . ? N323 C365 H365 117.5 . . ? N323 C365 Zn55 45.7(12) . 4_666 ? C364 C365 H365 117.5 . . ? C364 C365 Zn55 167.5(15) . 4_666 ? Zn55 C365 H365 72.5 4_666 . ? N306 C318 C317 122.1(11) . . ? N306 C318 H318 119.0 . . ? C317 C318 H318 119.0 . . ? C334 C335 H335 119.9 . . ? C336 C335 C334 120.3(13) . . ? C336 C335 H335 119.9 . . ? C339 C338 C337 119.9(12) . . ? C339 C338 H338 120.1 . . ? C337 C338 H338 120.1 . . ? N307 C319 C320 122.1(15) . . ? N307 C319 H319 118.9 . . ? C320 C319 H319 118.9 . . ? C345 C346 H346 121.8 . . ? C347 C346 C345 116.3(12) . . ? C347 C346 H346 121.8 . . ? N323 C366 H366 118.1 . . ? N323 C366 C367 123.9(15) . . ? C367 C366 H366 118.1 . . ? N317 C347 C346 125.8(12) . . ? N317 C347 H347 117.1 . . ? C346 C347 H347 117.1 . . ? C13A O1A H1A 109.5 . . ? N312 C336 C335 121.4(14) . . ? N312 C336 H336 119.3 . . ? C335 C336 H336 119.3 . . ? N324 C372 H372 119.3 . . ? C371 C372 N324 121.4(15) . . ? C371 C372 H372 119.3 . . ? N324 C368 C369 123.4(16) . . ? N324 C368 H368 118.3 . . ? C369 C368 H368 118.3 . . ? C363 C367 C366 116.8(16) . . ? C363 C367 H367 121.6 . . ? C366 C367 H367 121.6 . . ? C370 C371 H371 119.2 . . ? C372 C371 C370 121.7(16) . . ? C372 C371 H371 119.2 . . ? C3A C4A C5A 120.0 . . ? C3A C4A C7A 118.3(9) . . ? C5A C4A C7A 121.6(9) . . ? C4A C3A H3A 120.0 . . ? C4A C3A C2A 120.0 . . ? C2A C3A H3A 120.0 . . ? C3A C2A H2A 120.0 . . ? C1A C2A C3A 120.0 . . ? C1A C2A H2A 120.0 . . ? C2A C1A H1AA 120.0 . . ? C2A C1A C6A 120.0 . . ? C6A C1A H1AA 120.0 . . ? C1A C6A H6A 120.0 . . ? C1A C6A C5A 120.0 . . ? C5A C6A H6A 120.0 . . ? C4A C5A C13A 118.4(8) . . ? C6A C5A C4A 120.0 . . ? C6A C5A C13A 121.5(8) . . ? C334 C333 H333 119.6 . . ? C334 C333 C332 120.8(15) . . ? C332 C333 H333 119.6 . . ? N312 C332 C333 122.5(15) . . ? N312 C332 H332 118.7 . . ? C333 C332 H332 118.7 . . ? O3A C12A C7A 117.0(12) . . ? O3A C12A C11A 122.9(14) . . ? C7A C12A C11A 120.0(13) . . ? C12A C7A C4A 119.4(12) . . ? C8A C7A C4A 121.1(11) . . ? C8A C7A C12A 119.3(12) . . ? O2A C8A C7A 115.1(12) . . ? O2A C8A C9A 124.4(14) . . ? C7A C8A C9A 120.4(13) . . ? C8A C9A H9A 120.2 . . ? C10A C9A C8A 119.7(14) . . ? C10A C9A H9A 120.2 . . ? C321 C322 H322 120.6 . . ? C323 C322 C321 118.8(16) . . ? C323 C322 H322 120.6 . . ? N307 C323 H323 119.8 . . ? C322 C323 N307 120.3(14) . . ? C322 C323 H323 119.8 . . ? O3A C15A H15A 109.5 . . ? O3A C15A H15B 109.5 . . ? O3A C15A H15C 109.5 . . ? H15A C15A H15B 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C9A C10A H10A 119.7 . . ? C9A C10A C11A 120.6(13) . . ? C11A C10A H10A 119.7 . . ? C12A C11A H11A 120.2 . . ? C10A C11A C12A 119.7(14) . . ? C10A C11A H11A 120.2 . . ? O1A C13A C5A 112.9(11) . . ? O1A C13A H13A 109.0 . . ? O1A C13A H13B 109.0 . . ? C5A C13A H13A 109.0 . . ? C5A C13A H13B 109.0 . . ? H13A C13A H13B 107.8 . . ? N318 Zn46 I411 106.8(4) . . ? N318 Zn46 I412 109.0(4) . . ? N319 Zn46 N318 100.7(5) . . ? N319 Zn46 I411 107.6(4) . . ? N319 Zn46 I412 107.1(4) . . ? I411 Zn46 I412 123.4(3) . . ? N306 Zn33 N307 103.1(5) . . ? N306 Zn33 I305 110.7(4) . . ? N306 Zn33 I306 107.0(5) . . ? N307 Zn33 I305 105.6(5) . . ? N307 Zn33 I306 103.9(5) . . ? I305 Zn33 I306 124.4(4) . . ? N311 Zn41 N301 102.2(5) 4_575 . ? N311 Zn41 I402 105.8(4) 4_575 . ? N311 Zn41 I401 107.3(5) 4_575 . ? N301 Zn41 I402 106.4(5) . . ? N301 Zn41 I401 106.5(5) . . ? I401 Zn41 I402 126.2(4) . . ? N323 Zn35 N317 101.8(5) 4_565 . ? N323 Zn35 I310 110.6(5) 4_565 . ? N323 Zn35 I309 103.5(6) 4_565 . ? N317 Zn35 I310 109.3(5) . . ? N317 Zn35 I309 101.4(5) . . ? I309 Zn35 I310 127.3(3) . . ? N305 Zn52 I504 103.3(8) . . ? N305 Zn52 I503 123.0(11) . . ? I503 Zn52 I504 120.1(9) . . ? N313 Zn44 I408 115.1(6) . . ? N313 Zn44 I407 101.9(6) . . ? N312 Zn44 N313 103.2(6) . . ? N312 Zn44 I408 115.0(6) . . ? N312 Zn44 I407 98.4(6) . . ? I408 Zn44 I407 120.5(5) . . ? N305 Zn42 I403 98.5(4) . . ? N305 Zn42 I404 110.3(4) . . ? N324 Zn42 N305 102.6(5) 1_564 . ? N324 Zn42 I403 108.0(5) 1_564 . ? N324 Zn42 I404 110.2(5) 1_564 . ? I404 Zn42 I403 124.6(3) . . ? N311 Zn51 I502 128.2(18) 4_575 . ? N311 Zn51 I501 87.6(14) 4_575 . ? N301 Zn51 N311 87.0(14) . 4_575 ? N301 Zn51 I502 128.3(18) . . ? N301 Zn51 I501 86.1(14) . . ? I502 Zn51 I501 125.7(17) . . ? N323 Zn55 N317 99.4(19) 4_565 . ? N323 Zn55 C365 28.8(11) 4_565 4_565 ? N323 Zn55 I510 109(3) 4_565 . ? N323 Zn55 I509 122(3) 4_565 . ? N317 Zn55 C365 109.4(17) . 4_565 ? N317 Zn55 I510 91(2) . . ? N317 Zn55 I509 125(4) . . ? C365 Zn55 I510 133(3) 4_565 . ? I509 Zn55 I510 105.5(19) . . ? N318 Zn56 N319 111(3) . . ? N318 Zn56 I512 120(3) . . ? N318 Zn56 I511 105(3) . . ? N319 Zn56 I512 123(3) . . ? N319 Zn56 I511 93(2) . . ? I512 Zn56 I511 96(2) . . ? C321 C422 H422 120.1 . . ? C423 C422 C321 120(2) . . ? C423 C422 H422 120.1 . . ? N307 C423 H423 120.2 . . ? C422 C423 N307 120(2) . . ? C422 C423 H423 120.2 . . ? C345 C3 H3 121.8 . . ? C0 C3 C345 116(3) . . ? C0 C3 H3 121.8 . . ? N317 C0 C3 126(3) . . ? N317 C0 H0 117.1 . . ? C3 C0 H0 117.1 . . ? O2A C14A H14A 109.5 . . ? O2A C14A H14B 109.5 . . ? O2A C14A H14C 109.5 . . ? H14A C14A H14B 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? H80A C808 H80B 108.1 . . ? C809 C808 H80A 109.5 . . ? C809 C808 H80B 109.5 . . ? C807 C808 H80A 109.5 . . ? C807 C808 H80B 109.5 . . ? C807 C808 C809 111(2) . . ? C808 C809 H80C 109.5 . . ? C808 C809 H80D 109.5 . . ? H80C C809 H80D 108.1 . . ? C810 C809 C808 110.8(18) . . ? C810 C809 H80C 109.5 . . ? C810 C809 H80D 109.5 . . ? C809 C810 H81A 109.3 . . ? C809 C810 H81B 109.3 . . ? H81A C810 H81B 108.0 . . ? C811 C810 C809 111.4(19) . . ? C811 C810 H81A 109.3 . . ? C811 C810 H81B 109.3 . . ? C810 C811 H81C 109.3 . . ? C810 C811 H81D 109.3 . . ? C810 C811 C812 111.8(19) . . ? H81C C811 H81D 107.9 . . ? C812 C811 H81C 109.3 . . ? C812 C811 H81D 109.3 . . ? C811 C812 H81E 109.5 . . ? C811 C812 H81F 109.5 . . ? H81E C812 H81F 108.1 . . ? C807 C812 C811 110.9(19) . . ? C807 C812 H81E 109.5 . . ? C807 C812 H81F 109.5 . . ? C808 C807 H80E 109.6 . . ? C808 C807 H80F 109.6 . . ? C812 C807 C808 110.3(19) . . ? C812 C807 H80E 109.6 . . ? C812 C807 H80F 109.6 . . ? H80E C807 H80F 108.1 . . ? H80G C805 H80H 108.0 . . ? C804 C805 H80G 109.4 . . ? C804 C805 H80H 109.4 . . ? C806 C805 H80G 109.4 . . ? C806 C805 H80H 109.4 . . ? C806 C805 C804 111(2) . . ? C805 C804 H80I 109.4 . . ? C805 C804 H80J 109.4 . . ? H80I C804 H80J 108.0 . . ? C803 C804 C805 111.2(19) . . ? C803 C804 H80I 109.4 . . ? C803 C804 H80J 109.4 . . ? C804 C803 H80K 109.3 . . ? C804 C803 H80L 109.3 . . ? C804 C803 C802 111.6(19) . . ? H80K C803 H80L 108.0 . . ? C802 C803 H80K 109.3 . . ? C802 C803 H80L 109.3 . . ? C803 C802 H80M 109.3 . . ? C803 C802 H80N 109.3 . . ? H80M C802 H80N 108.0 . . ? C801 C802 C803 111.6(19) . . ? C801 C802 H80M 109.3 . . ? C801 C802 H80N 109.3 . . ? C802 C801 H80O 109.4 . . ? C802 C801 H80P 109.4 . . ? C802 C801 C806 111.4(18) . . ? H80O C801 H80P 108.0 . . ? C806 C801 H80O 109.4 . . ? C806 C801 H80P 109.4 . . ? C805 C806 C801 110.5(18) . . ? C805 C806 H80Q 109.6 . . ? C805 C806 H80R 109.6 . . ? C801 C806 H80Q 109.6 . . ? C801 C806 H80R 109.6 . . ? H80Q C806 H80R 108.1 . . ? C5B C4B C3B 120.0 . . ? C5B C4B C7B 118.1(14) . . ? C3B C4B C7B 121.5(14) . . ? C4B C5B C6B 120.0 . . ? C4B C5B C13B 115.9(15) . . ? C6B C5B C13B 124.1(15) . . ? C5B C6B H6B 120.0 . . ? C1B C6B C5B 120.0 . . ? C1B C6B H6B 120.0 . . ? C6B C1B H1B 120.0 . . ? C6B C1B C2B 120.0 . . ? C2B C1B H1B 120.0 . . ? C1B C2B H2B 120.0 . . ? C3B C2B C1B 120.0 . . ? C3B C2B H2B 120.0 . . ? C4B C3B H3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C2B C3B H3B 120.0 . . ? C12B C7B C4B 117.9(14) . . ? C12B C7B C8B 120.0 . . ? C8B C7B C4B 119.9(14) . . ? C11B C12B C7B 120.0 . . ? O3B C12B C7B 120.0(14) . . ? O3B C12B C11B 119.8(14) . . ? C12B C11B H11B 120.0 . . ? C10B C11B C12B 120.0 . . ? C10B C11B H11B 120.0 . . ? C11B C10B H10B 120.0 . . ? C9B C10B C11B 120.0 . . ? C9B C10B H10B 120.0 . . ? C10B C9B H9B 120.0 . . ? C10B C9B C8B 120.0 . . ? C8B C9B H9B 120.0 . . ? C9B C8B C7B 120.0 . . ? O2B C8B C7B 119.2(14) . . ? O2B C8B C9B 120.8(14) . . ? C12B O3B C15B 116(2) . . ? C8B O2B C14B 119(3) . . ? O3B C15B H15D 109.5 . . ? O3B C15B H15E 109.5 . . ? O3B C15B H15F 109.5 . . ? H15D C15B H15E 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? O2B C14B H14D 109.5 . . ? O2B C14B H14E 109.5 . . ? O2B C14B H14F 109.5 . . ? H14D C14B H14E 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C13B O1B H1BA 109.5 . . ? C5B C13B H13C 108.7 . . ? C5B C13B H13D 108.7 . . ? O1B C13B C5B 114(2) . . ? O1B C13B H13C 108.7 . . ? O1B C13B H13D 108.7 . . ? H13C C13B H13D 107.6 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I312 Zn36 2.574(10) . ? I308 Zn34 2.538(4) . ? I301 Zn31 2.512(9) . ? I311 Zn36 2.454(11) . ? I405 Zn43 2.512(7) . ? I302 Zn31 2.525(9) . ? I307 Zn34 2.524(4) . ? I304 Zn32 2.468(12) . ? I303 Zn32 2.358(12) . ? I409 Zn45 2.485(10) . ? I406 Zn43 2.504(7) . ? I410 Zn45 2.502(8) . ? Zn36 N318 2.047(13) . ? Zn36 N319 2.063(12) . ? Zn31 N311 2.119(13) 4_575 ? Zn31 N301 2.102(10) . ? Zn43 N306 2.109(10) . ? Zn43 N307 2.039(11) . ? Zn45 N323 2.181(16) 4_565 ? Zn45 N317 2.089(12) . ? Zn34 N313 2.075(10) . ? Zn34 N312 2.075(13) . ? Zn32 N305 2.057(11) . ? Zn32 N324 2.114(17) 1_564 ? N304 C307 1.344(12) . ? N304 C308 1.333(11) . ? N302 C306 1.323(12) . ? N302 C308 1.344(12) . ? N316 C344 1.361(12) . ? N316 C343 1.302(14) . ? N303 C307 1.327(12) . ? N303 C306 1.325(12) . ? N322 C361 1.310(15) . ? N322 C362 1.323(15) . ? N309 C325 1.335(13) . ? N309 C324 1.362(13) . ? N321 C361 1.354(14) . ? N321 C360 1.332(14) . ? N310 C325 1.309(14) . ? N310 C326 1.341(13) . ? N314 C344 1.306(13) . ? N314 C342 1.340(14) . ? N311 C329 1.356(15) . ? N311 C330 1.338(18) . ? N311 Zn41 2.035(13) 4_676 ? N311 Zn51 2.34(4) 4_676 ? N315 C343 1.348(13) . ? N315 C342 1.357(13) . ? N318 C350 1.311(15) . ? N318 C354 1.343(14) . ? N318 Zn46 2.118(12) . ? N318 Zn56 1.82(6) . ? N320 C360 1.313(15) . ? N320 C362 1.334(14) . ? N301 C305 1.340(14) . ? N301 C301 1.347(15) . ? N301 Zn41 2.059(11) . ? N301 Zn51 2.28(4) . ? N319 C355 1.307(15) . ? N319 C359 1.322(18) . ? N319 Zn46 2.056(11) . ? N319 Zn56 2.07(6) . ? N313 C341 1.308(16) . ? N313 C337 1.340(17) . ? N313 Zn44 2.088(13) . ? N305 C311 1.307(16) . ? N305 C312 1.290(16) . ? N305 Zn52 2.076(19) . ? N305 Zn42 2.135(11) . ? N308 C324 1.306(14) . ? N308 C326 1.317(14) . ? N306 C314 1.323(14) . ? N306 C318 1.313(16) . ? N306 Zn33 2.051(10) . ? N307 C319 1.300(17) . ? N307 C323 1.40(2) . ? N307 Zn33 2.077(12) . ? N307 C423 1.40(3) . ? C357 C360 1.503(15) . ? C357 C356 1.339(17) . ? C357 C358 1.397(15) . ? C325 C327 1.488(14) . ? C307 C309 1.487(11) . ? C327 C328 1.357(16) . ? C327 C331 1.374(15) . ? C361 C363 1.490(15) . ? N323 C365 1.254(18) . ? N323 C366 1.30(2) . ? N323 Zn35 1.927(13) 4_666 ? N323 Zn55 1.86(7) 4_666 ? C306 C303 1.504(12) . ? C309 C310 1.394(14) . ? C309 C313 1.378(14) . ? N317 C348 1.323(15) . ? N317 C347 1.295(17) . ? N317 Zn35 2.087(11) . ? N317 Zn55 2.21(7) . ? N317 C0 1.29(3) . ? C303 C304 1.362(14) . ? C303 C302 1.384(15) . ? C308 C316 1.490(13) . ? C316 C315 1.360(14) . ? C316 C317 1.375(14) . ? C324 C321 1.478(15) . ? C328 H328 0.9500 . ? C328 C329 1.351(16) . ? N324 C372 1.37(2) . ? N324 C368 1.294(19) . ? N324 Zn42 2.019(14) 1_546 ? C321 C320 1.337(18) . ? C321 C322 1.447(18) . ? C321 C422 1.44(2) . ? N312 C336 1.367(19) . ? N312 C332 1.263(18) . ? N312 Zn44 2.022(16) . ? C363 C364 1.364(19) . ? C363 C367 1.356(19) . ? C344 C352 1.483(15) . ? C339 C342 1.482(14) . ? C339 C340 1.385(15) . ? C339 C338 1.354(17) . ? C343 C345 1.483(14) . ? C352 C351 1.408(15) . ? C352 C353 1.357(15) . ? C326 C334 1.486(18) . ? C304 H304 0.9500 . ? C304 C305 1.404(14) . ? C345 C349 1.351(15) . ? C345 C346 1.415(18) . ? C345 C3 1.42(3) . ? C362 C370 1.480(18) . ? C349 H349 0.9500 . ? C349 C348 1.380(16) . ? C370 C369 1.317(19) . ? C370 C371 1.363(19) . ? C315 H315 0.9500 . ? C315 C314 1.368(14) . ? C314 H314 0.9500 . ? C356 H356 0.9500 . ? C356 C355 1.368(16) . ? C329 H329 0.9500 . ? C364 H364 0.9500 . ? C364 C365 1.443(17) . ? C310 H310 0.9500 . ? C310 C311 1.387(15) . ? C311 H311 0.9500 . ? C350 H350 0.9500 . ? C350 C351 1.377(17) . ? C334 C335 1.382(19) . ? C334 C333 1.36(2) . ? C305 H305 0.9500 . ? C313 H313 0.9500 . ? C313 C312 1.382(15) . ? C354 H354 0.9500 . ? C354 C353 1.349(17) . ? C312 H312 0.9500 . ? C302 H302 0.9500 . ? C302 C301 1.352(15) . ? C317 H317 0.9500 . ? C317 C318 1.381(16) . ? C351 H351 0.9500 . ? O3A C12A 1.37(2) . ? O3A C15A 1.430(14) . ? C331 H331 0.9500 . ? C331 C330 1.391(17) . ? C301 H301 0.9500 . ? C353 H353 0.9500 . ? C355 H355 0.9500 . ? C320 H320 0.9500 . ? C320 C319 1.366(18) . ? C358 H358 0.9500 . ? C358 C359 1.393(18) . ? C341 H341 0.9500 . ? C341 C340 1.400(17) . ? C340 H340 0.9500 . ? C337 H337 0.9500 . ? C337 C338 1.377(17) . ? O2A C8A 1.35(2) . ? O2A C14A 1.434(14) . ? C348 H348 0.9500 . ? C359 H359 0.9500 . ? C330 H330 0.9500 . ? C369 H369 0.9500 . ? C369 C368 1.41(2) . ? C365 H365 0.9500 . ? C365 Zn55 2.51(7) 4_666 ? C318 H318 0.9500 . ? C335 H335 0.9500 . ? C335 C336 1.37(2) . ? C338 H338 0.9500 . ? C319 H319 0.9500 . ? C346 H346 0.9500 . ? C346 C347 1.377(17) . ? C366 H366 0.9500 . ? C366 C367 1.46(2) . ? C347 H347 0.9500 . ? O1A H1A 0.8400 . ? O1A C13A 1.415(9) . ? C336 H336 0.9500 . ? C372 H372 0.9500 . ? C372 C371 1.33(2) . ? C368 H368 0.9500 . ? C367 H367 0.9500 . ? C371 H371 0.9500 . ? C4A C3A 1.3900 . ? C4A C5A 1.3900 . ? C4A C7A 1.492(12) . ? C3A H3A 0.9500 . ? C3A C2A 1.3900 . ? C2A H2A 0.9500 . ? C2A C1A 1.3900 . ? C1A H1AA 0.9500 . ? C1A C6A 1.3900 . ? C6A H6A 0.9500 . ? C6A C5A 1.3900 . ? C5A C13A 1.499(14) . ? C333 H333 0.9500 . ? C333 C332 1.40(2) . ? C332 H332 0.9500 . ? C12A C7A 1.393(14) . ? C12A C11A 1.398(14) . ? C7A C8A 1.392(14) . ? C8A C9A 1.397(14) . ? C9A H9A 0.9500 . ? C9A C10A 1.377(15) . ? C322 H322 0.9500 . ? C322 C323 1.36(2) . ? C323 H323 0.9500 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C10A H10A 0.9500 . ? C10A C11A 1.386(15) . ? C11A H11A 0.9500 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? I411 Zn46 2.492(5) . ? I412 Zn46 2.571(8) . ? I305 Zn33 2.547(9) . ? Zn33 I306 2.554(9) . ? I402 Zn41 2.547(7) . ? Zn41 I401 2.519(9) . ? I310 Zn35 2.552(8) . ? Zn35 I309 2.493(8) . ? I504 Zn52 2.483(19) . ? Zn52 I503 2.391(18) . ? I408 Zn44 2.533(12) . ? Zn44 I407 2.551(14) . ? I403 Zn42 2.786(14) . ? I404 Zn42 2.547(6) . ? I502 Zn51 2.42(5) . ? I501 Zn51 2.53(4) . ? I510 Zn55 2.525(18) . ? I509 Zn55 2.496(18) . ? I512 Zn56 2.20(6) . ? Zn56 I511 3.12(7) . ? C422 H422 0.9500 . ? C422 C423 1.36(3) . ? C423 H423 0.9500 . ? C3 H3 0.9500 . ? C3 C0 1.38(2) . ? C0 H0 0.9500 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C808 H80A 0.9900 . ? C808 H80B 0.9900 . ? C808 C809 1.543(13) . ? C808 C807 1.541(13) . ? C809 H80C 0.9900 . ? C809 H80D 0.9900 . ? C809 C810 1.538(13) . ? C810 H81A 0.9900 . ? C810 H81B 0.9900 . ? C810 C811 1.537(13) . ? C811 H81C 0.9900 . ? C811 H81D 0.9900 . ? C811 C812 1.541(13) . ? C812 H81E 0.9900 . ? C812 H81F 0.9900 . ? C812 C807 1.539(13) . ? C807 H80E 0.9900 . ? C807 H80F 0.9900 . ? C805 H80G 0.9900 . ? C805 H80H 0.9900 . ? C805 C804 1.536(13) . ? C805 C806 1.536(13) . ? C804 H80I 0.9900 . ? C804 H80J 0.9900 . ? C804 C803 1.535(13) . ? C803 H80K 0.9900 . ? C803 H80L 0.9900 . ? C803 C802 1.536(13) . ? C802 H80M 0.9900 . ? C802 H80N 0.9900 . ? C802 C801 1.536(13) . ? C801 H80O 0.9900 . ? C801 H80P 0.9900 . ? C801 C806 1.538(13) . ? C806 H80Q 0.9900 . ? C806 H80R 0.9900 . ? C4B C5B 1.3900 . ? C4B C3B 1.3900 . ? C4B C7B 1.491(18) . ? C5B C6B 1.3900 . ? C5B C13B 1.508(16) . ? C6B H6B 0.9500 . ? C6B C1B 1.3900 . ? C1B H1B 0.9500 . ? C1B C2B 1.3900 . ? C2B H2B 0.9500 . ? C2B C3B 1.3900 . ? C3B H3B 0.9500 . ? C7B C12B 1.3900 . ? C7B C8B 1.3900 . ? C12B C11B 1.3900 . ? C12B O3B 1.377(19) . ? C11B H11B 0.9500 . ? C11B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C9B 1.3900 . ? C9B H9B 0.9500 . ? C9B C8B 1.3900 . ? C8B O2B 1.346(19) . ? O3B C15B 1.442(19) . ? O2B C14B 1.428(19) . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? O1B H1BA 0.8400 . ? O1B C13B 1.404(19) . ? C13B H13C 0.9900 . ? C13B H13D 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn36 N318 C350 C351 172.0(14) . . . . ? Zn36 N318 C354 C353 -170.8(11) . . . . ? Zn36 N319 C355 C356 172.9(11) . . . . ? Zn36 N319 C359 C358 -173.0(11) . . . . ? Zn31 N311 C329 C328 172.4(8) 4_676 . . . ? Zn31 N311 C330 C331 -172.5(11) 4_676 . . . ? Zn31 N301 C305 C304 172.7(11) . . . . ? Zn31 N301 C301 C302 -175.1(13) . . . . ? Zn43 N306 C314 C315 -175.1(10) . . . . ? Zn43 N306 C318 C317 177.9(13) . . . . ? Zn43 N307 C319 C320 179.4(11) . . . . ? Zn43 N307 C323 C322 177.8(19) . . . . ? Zn45 N323 C365 C364 171.3(10) 4_666 . . . ? Zn45 N323 C366 C367 -172.0(15) 4_666 . . . ? Zn45 N317 C348 C349 168.1(12) . . . . ? Zn45 N317 C347 C346 -164.5(19) . . . . ? Zn34 N313 C341 C340 -179.9(11) . . . . ? Zn34 N313 C337 C338 -178.9(14) . . . . ? Zn34 N312 C336 C335 -171.6(14) . . . . ? Zn34 N312 C332 C333 174.9(19) . . . . ? Zn32 N305 C311 C310 -177.1(12) . . . . ? Zn32 N305 C312 C313 -177.7(12) . . . . ? Zn32 N324 C372 C371 -175.2(13) 1_546 . . . ? Zn32 N324 C368 C369 176.1(15) 1_546 . . . ? N304 C307 C309 C310 171.2(11) . . . . ? N304 C307 C309 C313 -7.4(17) . . . . ? N304 C308 C316 C315 172.0(11) . . . . ? N304 C308 C316 C317 -4.7(18) . . . . ? N302 C306 C303 C304 2.5(16) . . . . ? N302 C306 C303 C302 -179.5(12) . . . . ? N302 C308 C316 C315 -5.9(16) . . . . ? N302 C308 C316 C317 177.4(12) . . . . ? N316 C344 C352 C351 176.2(13) . . . . ? N316 C344 C352 C353 -0.5(19) . . . . ? N316 C343 C345 C349 -5(2) . . . . ? N316 C343 C345 C346 179.7(19) . . . . ? N316 C343 C345 C3 130(17) . . . . ? N303 C307 C309 C310 -12.4(17) . . . . ? N303 C307 C309 C313 169.0(11) . . . . ? N303 C306 C303 C304 -174.9(11) . . . . ? N303 C306 C303 C302 3.0(17) . . . . ? N322 C361 C363 C364 -173.6(10) . . . . ? N322 C361 C363 C367 6.9(17) . . . . ? N322 C362 C370 C369 158.3(13) . . . . ? N322 C362 C370 C371 -20.6(18) . . . . ? N309 C325 C327 C328 10.5(15) . . . . ? N309 C325 C327 C331 -167.9(11) . . . . ? N309 C324 C321 C320 21.2(17) . . . . ? N309 C324 C321 C322 -150.1(15) . . . . ? N309 C324 C321 C422 157(3) . . . . ? N321 C361 C363 C364 5.1(15) . . . . ? N321 C361 C363 C367 -174.5(13) . . . . ? N310 C325 C327 C328 -166.9(10) . . . . ? N310 C325 C327 C331 14.7(15) . . . . ? N310 C326 C334 C335 -14(2) . . . . ? N310 C326 C334 C333 165.9(17) . . . . ? N314 C344 C352 C351 -4.1(19) . . . . ? N314 C344 C352 C353 179.2(13) . . . . ? N315 C343 C345 C349 177.4(13) . . . . ? N315 C343 C345 C346 2(2) . . . . ? N315 C343 C345 C3 -47(17) . . . . ? N318 C350 C351 C352 0(3) . . . . ? N318 C354 C353 C352 -1(2) . . . . ? N320 C362 C370 C369 -20.7(18) . . . . ? N320 C362 C370 C371 160.4(13) . . . . ? N313 C341 C340 C339 -1(2) . . . . ? N313 C337 C338 C339 -1(3) . . . . ? N308 C324 C321 C320 -163.3(12) . . . . ? N308 C324 C321 C322 25.4(19) . . . . ? N308 C324 C321 C422 -28(3) . . . . ? N308 C326 C334 C335 165.0(14) . . . . ? N308 C326 C334 C333 -15(2) . . . . ? C357 C356 C355 N319 0(2) . . . . ? C357 C358 C359 N319 0(2) . . . . ? C325 N309 C324 N308 -0.2(15) . . . . ? C325 N309 C324 C321 175.0(9) . . . . ? C325 N310 C326 N308 -1.4(17) . . . . ? C325 N310 C326 C334 177.5(10) . . . . ? C325 C327 C328 C329 -176.7(10) . . . . ? C325 C327 C331 C330 176.8(12) . . . . ? C307 N304 C308 N302 -2.8(16) . . . . ? C307 N304 C308 C316 179.5(10) . . . . ? C307 N303 C306 N302 -1.5(16) . . . . ? C307 N303 C306 C303 175.6(10) . . . . ? C307 C309 C310 C311 178.0(12) . . . . ? C307 C309 C313 C312 -173.3(12) . . . . ? C327 C328 C329 N311 0.3(17) . . . . ? C327 C331 C330 N311 0(2) . . . . ? C361 N322 C362 N320 -3.0(16) . . . . ? C361 N322 C362 C370 178.1(9) . . . . ? C361 N321 C360 N320 -2.4(14) . . . . ? C361 N321 C360 C357 176.0(8) . . . . ? C361 C363 C364 C365 -177.9(10) . . . . ? C361 C363 C367 C366 177.5(14) . . . . ? N323 C366 C367 C363 1(3) . . . . ? C306 N302 C308 N304 4.4(16) . . . . ? C306 N302 C308 C316 -177.9(10) . . . . ? C306 N303 C307 N304 3.4(16) . . . . ? C306 N303 C307 C309 -172.6(10) . . . . ? C306 C303 C304 C305 177.6(12) . . . . ? C306 C303 C302 C301 -180.0(13) . . . . ? C309 C310 C311 N305 -2(2) . . . . ? C309 C313 C312 N305 -9(2) . . . . ? C303 C304 C305 N301 1(2) . . . . ? C303 C302 C301 N301 4(2) . . . . ? C308 N304 C307 N303 -1.4(16) . . . . ? C308 N304 C307 C309 174.7(9) . . . . ? C308 N302 C306 N303 -2.1(16) . . . . ? C308 N302 C306 C303 -179.3(9) . . . . ? C308 C316 C315 C314 -178.1(11) . . . . ? C308 C316 C317 C318 -179.5(14) . . . . ? C316 C315 C314 N306 0(2) . . . . ? C316 C317 C318 N306 -5(3) . . . . ? C360 N321 C361 N322 3.7(14) . . . . ? C360 N321 C361 C363 -174.8(8) . . . . ? C360 N320 C362 N322 4.1(16) . . . . ? C360 N320 C362 C370 -177.0(9) . . . . ? C360 C357 C356 C355 -176.4(12) . . . . ? C360 C357 C358 C359 176.3(11) . . . . ? C324 N309 C325 N310 1.5(15) . . . . ? C324 N309 C325 C327 -175.7(9) . . . . ? C324 N308 C326 N310 2.6(18) . . . . ? C324 N308 C326 C334 -176.3(10) . . . . ? C324 C321 C320 C319 -178.3(13) . . . . ? C324 C321 C322 C323 176.4(19) . . . . ? C324 C321 C422 C423 -179(4) . . . . ? C328 C327 C331 C330 -1.8(19) . . . . ? N324 C372 C371 C370 -3(3) . . . . ? C321 C320 C319 N307 -1(2) . . . . ? C321 C322 C323 N307 5(4) . . . . ? C321 C422 C423 N307 -5(7) . . . . ? C363 C364 C365 N323 0.3(19) . . . . ? C363 C364 C365 Zn55 39(9) . . . 4_666 ? C344 N316 C343 N315 -1.4(19) . . . . ? C344 N316 C343 C345 -178.7(11) . . . . ? C344 N314 C342 N315 -0.7(18) . . . . ? C344 N314 C342 C339 174.4(11) . . . . ? C344 C352 C351 C350 -177.6(14) . . . . ? C344 C352 C353 C354 178.1(13) . . . . ? C343 N316 C344 N314 4.8(18) . . . . ? C343 N316 C344 C352 -175.5(11) . . . . ? C343 N315 C342 N314 3.5(18) . . . . ? C343 N315 C342 C339 -171.8(11) . . . . ? C343 C345 C349 C348 -179.2(14) . . . . ? C343 C345 C346 C347 -177.7(17) . . . . ? C343 C345 C3 C0 175(17) . . . . ? C326 N310 C325 N309 -0.8(15) . . . . ? C326 N310 C325 C327 176.3(10) . . . . ? C326 N308 C324 N309 -1.7(17) . . . . ? C326 N308 C324 C321 -176.8(10) . . . . ? C326 C334 C335 C336 -178.7(16) . . . . ? C326 C334 C333 C332 -178.3(19) . . . . ? C304 C303 C302 C301 -2(2) . . . . ? C345 C349 C348 N317 2(2) . . . . ? C345 C346 C347 N317 -8(4) . . . . ? C345 C3 C0 N317 4(38) . . . . ? C362 N322 C361 N321 -1.2(15) . . . . ? C362 N322 C361 C363 177.3(9) . . . . ? C362 N320 C360 N321 -1.2(15) . . . . ? C362 N320 C360 C357 -179.5(9) . . . . ? C362 C370 C369 C368 180.0(14) . . . . ? C362 C370 C371 C372 -179.2(15) . . . . ? C342 N314 C344 N316 -3.8(18) . . . . ? C342 N314 C344 C352 176.5(11) . . . . ? C342 N315 C343 N316 -2.4(19) . . . . ? C342 N315 C343 C345 174.9(11) . . . . ? C342 C339 C340 C341 -178.3(13) . . . . ? C342 C339 C338 C337 179.2(14) . . . . ? C349 C345 C346 C347 7(3) . . . . ? C349 C345 C3 C0 -42(25) . . . . ? C370 C369 C368 N324 1(3) . . . . ? C315 C316 C317 C318 4(2) . . . . ? C314 N306 C318 C317 3(2) . . . . ? C356 C357 C360 N321 -2.3(15) . . . . ? C356 C357 C360 N320 176.2(11) . . . . ? C356 C357 C358 C359 -8.5(19) . . . . ? C329 N311 C330 C331 2(2) . . . . ? C364 C363 C367 C366 -2(2) . . . . ? C310 C309 C313 C312 8.1(19) . . . . ? C311 N305 C312 C313 3(2) . . . . ? C350 N318 C354 C353 1(2) . . . . ? C350 N318 Zn56 N319 39(4) . . . . ? C350 N318 Zn56 I512 -167(2) . . . . ? C350 N318 Zn56 I511 -61(3) . . . . ? C334 C335 C336 N312 -5(3) . . . . ? C334 C333 C332 N312 -1(4) . . . . ? C305 N301 C301 C302 -3(2) . . . . ? C313 C309 C310 C311 -3(2) . . . . ? C354 N318 C350 C351 0(2) . . . . ? C354 N318 Zn56 N319 -140(2) . . . . ? C354 N318 Zn56 I512 14(4) . . . . ? C354 N318 Zn56 I511 120.4(19) . . . . ? C312 N305 C311 C310 2(2) . . . . ? C302 C303 C304 C305 0(2) . . . . ? C317 C316 C315 C314 -1(2) . . . . ? C351 C352 C353 C354 1(2) . . . . ? O3A C12A C7A C4A 3(2) . . . . ? O3A C12A C7A C8A 179.6(17) . . . . ? O3A C12A C11A C10A -178.1(19) . . . . ? C331 C327 C328 C329 1.7(17) . . . . ? C301 N301 C305 C304 1(2) . . . . ? C353 C352 C351 C350 -1(2) . . . . ? C355 N319 C359 C358 9(2) . . . . ? C320 C321 C322 C323 5(3) . . . . ? C320 C321 C422 C423 -36(5) . . . . ? C358 C357 C360 N321 172.5(10) . . . . ? C358 C357 C360 N320 -8.9(15) . . . . ? C358 C357 C356 C355 8.7(19) . . . . ? C341 N313 C337 C338 3(2) . . . . ? C340 C339 C342 N314 -3.6(19) . . . . ? C340 C339 C342 N315 171.9(12) . . . . ? C340 C339 C338 C337 -3(2) . . . . ? C337 N313 C341 C340 -2(2) . . . . ? O2A C8A C9A C10A -179.8(19) . . . . ? C348 N317 C347 C346 6(4) . . . . ? C348 N317 C0 C3 36(29) . . . . ? C359 N319 C355 C356 -9(2) . . . . ? C330 N311 C329 C328 -2.2(16) . . . . ? C369 C370 C371 C372 2(3) . . . . ? C365 N323 C366 C367 1(3) . . . . ? C318 N306 C314 C315 -1(2) . . . . ? C335 C334 C333 C332 2(3) . . . . ? C338 C339 C342 N314 174.4(13) . . . . ? C338 C339 C342 N315 -10.1(18) . . . . ? C338 C339 C340 C341 4(2) . . . . ? C319 N307 C323 C322 -13(3) . . . . ? C319 N307 C423 C422 43(5) . . . . ? C346 C345 C349 C348 -4(3) . . . . ? C366 N323 C365 C364 -2(2) . . . . ? C366 N323 C365 Zn55 -171(3) . . . 4_666 ? C347 N317 C348 C349 -2(3) . . . . ? C336 N312 C332 C333 -3(3) . . . . ? C372 N324 C368 C369 -2(3) . . . . ? C368 N324 C372 C371 3(3) . . . . ? C367 C363 C364 C365 1.7(19) . . . . ? C371 C370 C369 C368 -1(2) . . . . ? C4A C3A C2A C1A 0.0 . . . . ? C4A C5A C13A O1A 159.6(13) . . . . ? C4A C7A C8A O2A -4(3) . . . . ? C4A C7A C8A C9A 178.0(16) . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C3A C4A C5A C13A 176.0(15) . . . . ? C3A C4A C7A C12A 71.8(18) . . . . ? C3A C4A C7A C8A -104.3(17) . . . . ? C3A C2A C1A C6A 0.0 . . . . ? C2A C1A C6A C5A 0.0 . . . . ? C1A C6A C5A C4A 0.0 . . . . ? C1A C6A C5A C13A -175.9(16) . . . . ? C6A C5A C13A O1A -24(2) . . . . ? C5A C4A C3A C2A 0.0 . . . . ? C5A C4A C7A C12A -110.5(16) . . . . ? C5A C4A C7A C8A 73.4(19) . . . . ? C333 C334 C335 C336 1(3) . . . . ? C332 N312 C336 C335 6(3) . . . . ? C12A C7A C8A O2A 179.8(17) . . . . ? C12A C7A C8A C9A 2(3) . . . . ? C7A C4A C3A C2A 177.7(12) . . . . ? C7A C4A C5A C6A -177.6(12) . . . . ? C7A C4A C5A C13A -1.6(16) . . . . ? C7A C12A C11A C10A 5(3) . . . . ? C7A C8A C9A C10A -2(3) . . . . ? C8A C9A C10A C11A 4(3) . . . . ? C9A C10A C11A C12A -5(3) . . . . ? C322 C321 C320 C319 -7(2) . . . . ? C323 N307 C319 C320 11(2) . . . . ? C15A O3A C12A C7A 173.0(17) . . . . ? C15A O3A C12A C11A -4(3) . . . . ? C11A C12A C7A C4A -179.4(17) . . . . ? C11A C12A C7A C8A -3(3) . . . . ? Zn46 N318 C350 C351 173.9(13) . . . . ? Zn46 N318 C354 C353 -173.2(11) . . . . ? Zn46 N319 C355 C356 175.3(11) . . . . ? Zn46 N319 C359 C358 -175.1(11) . . . . ? Zn33 N306 C314 C315 -174.1(10) . . . . ? Zn33 N306 C318 C317 176.9(14) . . . . ? Zn33 N307 C319 C320 177.6(11) . . . . ? Zn33 N307 C423 C422 -174(4) . . . . ? Zn41 N311 C329 C328 170.7(8) 4_676 . . . ? Zn41 N311 C330 C331 -171.1(12) 4_676 . . . ? Zn41 N301 C305 C304 176.1(11) . . . . ? Zn41 N301 C301 C302 -178.6(13) . . . . ? Zn35 N323 C365 C364 170.2(10) 4_666 . . . ? Zn35 N323 C366 C367 -172.1(16) 4_666 . . . ? Zn35 N317 C348 C349 180.0(12) . . . . ? Zn35 N317 C0 C3 179(21) . . . . ? Zn52 N305 C311 C310 -167.8(15) . . . . ? Zn52 N305 C312 C313 165.6(18) . . . . ? Zn44 N313 C341 C340 -176.6(12) . . . . ? Zn44 N313 C337 C338 176.5(13) . . . . ? Zn44 N312 C336 C335 179.8(16) . . . . ? Zn44 N312 C332 C333 -175.5(18) . . . . ? Zn42 N305 C311 C310 179.4(11) . . . . ? Zn42 N305 C312 C313 -174.2(12) . . . . ? Zn42 N324 C372 C371 -177.6(14) 1_546 . . . ? Zn42 N324 C368 C369 178.3(14) 1_546 . . . ? Zn51 N311 C329 C328 173(2) 4_676 . . . ? Zn51 N311 C330 C331 -175.4(17) 4_676 . . . ? Zn51 N301 C305 C304 -161.8(15) . . . . ? Zn51 N301 C301 C302 151.4(19) . . . . ? Zn55 N323 C365 C364 169(2) 4_666 . . . ? Zn55 N323 C366 C367 -166(3) 4_666 . . . ? Zn55 N317 C348 C349 157(2) . . . . ? Zn56 N318 C350 C351 -179(3) . . . . ? Zn56 N318 C354 C353 180(2) . . . . ? Zn56 N319 C355 C356 164(2) . . . . ? Zn56 N319 C359 C358 -165(2) . . . . ? C422 C321 C320 C319 40(3) . . . . ? C423 N307 C319 C320 -41(3) . . . . ? C3 C345 C349 C348 40(11) . . . . ? C0 N317 C348 C349 -40(12) . . . . ? C14A O2A C8A C7A 179(2) . . . . ? C14A O2A C8A C9A -4(3) . . . . ? C808 C809 C810 C811 55(4) . . . . ? C809 C808 C807 C812 58(4) . . . . ? C809 C810 C811 C812 -54(4) . . . . ? C810 C811 C812 C807 55(4) . . . . ? C811 C812 C807 C808 -57(4) . . . . ? C807 C808 C809 C810 -57(5) . . . . ? C805 C804 C803 C802 54(5) . . . . ? C804 C805 C806 C801 57(4) . . . . ? C804 C803 C802 C801 -54(5) . . . . ? C803 C802 C801 C806 55(4) . . . . ? C802 C801 C806 C805 -56(4) . . . . ? C806 C805 C804 C803 -56(5) . . . . ? C4B C5B C6B C1B 0.0 . . . . ? C4B C5B C13B O1B -167(4) . . . . ? C4B C7B C12B C11B 163(2) . . . . ? C4B C7B C12B O3B -12(3) . . . . ? C4B C7B C8B C9B -163(2) . . . . ? C4B C7B C8B O2B 18(3) . . . . ? C5B C4B C3B C2B 0.0 . . . . ? C5B C4B C7B C12B -85(3) . . . . ? C5B C4B C7B C8B 78(3) . . . . ? C5B C6B C1B C2B 0.0 . . . . ? C6B C5B C13B O1B 15(5) . . . . ? C6B C1B C2B C3B 0.0 . . . . ? C1B C2B C3B C4B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C5B C13B -178(2) . . . . ? C3B C4B C7B C12B 103(2) . . . . ? C3B C4B C7B C8B -94(3) . . . . ? C7B C4B C5B C6B -173(3) . . . . ? C7B C4B C5B C13B 9(3) . . . . ? C7B C4B C3B C2B 173(3) . . . . ? C7B C12B C11B C10B 0.0 . . . . ? C7B C12B O3B C15B 177(4) . . . . ? C7B C8B O2B C14B -169(4) . . . . ? C12B C7B C8B C9B 0.0 . . . . ? C12B C7B C8B O2B -179(2) . . . . ? C12B C11B C10B C9B 0.0 . . . . ? C11B C12B O3B C15B 2(5) . . . . ? C11B C10B C9B C8B 0.0 . . . . ? C10B C9B C8B C7B 0.0 . . . . ? C10B C9B C8B O2B 179(2) . . . . ? C9B C8B O2B C14B 12(5) . . . . ? C8B C7B C12B C11B 0.0 . . . . ? C8B C7B C12B O3B -175(3) . . . . ? O3B C12B C11B C10B 175(3) . . . . ? C13B C5B C6B C1B 178(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0000 -0.0000 0.0000 -0.0491 0.0080 0.0019 -1.0000 0.0000 -0.0000 0.0491 -0.0080 -0.0019 -1.9999 1.0000 -0.0002 0.0939 -0.0182 -0.1066 1.0000 1.0000 -0.0000 -0.0535 0.0057 -0.1008 0.0000 -1.0000 -1.9999 0.0376 0.0871 0.0995 0.0000 0.0000 -1.0000 0.0166 0.0424 -0.0016 -0.0000 -0.0000 1.0000 -0.0166 -0.0424 0.0016 0.0001 1.0000 -1.0001 0.0122 0.0402 -0.1043 0.0001 1.0000 -0.0001 -0.0044 -0.0022 -0.1027 -0.0001 -1.0000 2.0001 -0.0288 -0.0826 0.1060 -1.0002 -2.0000 2.0001 0.0247 -0.0883 0.2067 -1.0000 0.0000 1.0000 0.0325 -0.0504 -0.0003 0.9999 -0.0000 2.0001 -0.0823 -0.0769 0.0052 -0.9999 0.0000 -2.0001 0.0823 0.0769 -0.0052 -0.9998 2.0000 -2.0002 0.0735 0.0724 -0.2106 -1.0001 -1.0000 1.0000 0.0369 -0.0481 0.1024